CAS 146464-91-7

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Also known as: 146464-91-7, 6-pteridinepropanoic acid, 2,4-diamino-alpha-[4-(methoxycarbonyl)phenyl]-alpha-2-propyn-1-yl-, methyl ester, Methyl 4-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxopent-4-yn-2-yl]benzoate, 2,4-diamino-alpha-[4-(methoxycarbonyl)phenyl]-alpha-2-propynyl-6-pteridinepropanoic acid methyl ester, 6-pteridinepropanoic acid, 2,4-diamino-, A-[4-(methoxycarbonyl)phenyl]-

Molecular Formula

C₂₁H₂₀N₆O₄

Molecular Weight

420.4 g/mol

InChI Key

DDPOXTVFAFZLJO-UHFFFAOYSA-N

1 2D Structure

CAS 146464-91-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxopent-4-yn-2-yl]benzoate

2.1.2 InChI

InChI=1S/C21H20N6O4/c1-4-9-21(19(29)31-3,13-7-5-12(6-8-13)18(28)30-2)10-14-11-24-17-15(25-14)16(22)26-20(23)27-17/h1,5-8,11H,9-10H2,2-3H3,(H4,22,23,24,26,27)

2.1.3 InChI Key

DDPOXTVFAFZLJO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=CC=C(C=C1)C(CC#C)(CC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 146464-91-7

2. 6-pteridinepropanoic Acid, 2,4-diamino-alpha-[4-(methoxycarbonyl)phenyl]-alpha-2-propyn-1-yl-, Methyl Ester

3. Methyl 4-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxopent-4-yn-2-yl]benzoate

4. 2,4-diamino-alpha-[4-(methoxycarbonyl)phenyl]-alpha-2-propynyl-6-pteridinepropanoic Acid Methyl Ester

5. 6-pteridinepropanoic Acid, 2,4-diamino-

6. A-[4-(methoxycarbonyl)phenyl]-

7. A-2-propyn-1-yl-, Methyl Ester

8. Methyl 4-{2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxopent-4-yn-2-yl}benzoate

9. Schembl15055178

10. Dtxsid60447876

11. Cs-m1831

12. Akos037650012

13. Cs-14079

14. C12061

15. Methyl4-(2-((2,4-diaminopteridin-6-yl)methyl)-1-methoxy-1-oxopent-4-yn-2-yl)benzoate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₀N₆O₄
Molecular Weight	420.4 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	420.15460314 g/mol
Monoisotopic Mass	420.15460314 g/mol
Topological Polar Surface Area	156 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	703
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1