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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: Dbpr112, Chembl4521381, 1226549-49-0, Schembl3316589, Schembl3316597, Bdbm50530623

Molecular Formula

C₃₂H₃₁N₅O₃

Molecular Weight

533.6 g/mol

InChI Key

NQAMTZUVRFRJCZ-VMMYIZNOSA-N

1 2D Structure

DBPR112

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-4-(dimethylamino)-N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

2.1.2 InChI

InChI=1S/C32H31N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b17-10+/t26-/m1/s1

2.1.3 InChI Key

NQAMTZUVRFRJCZ-VMMYIZNOSA-N

2.1.4 Canonical SMILES

CN(C)CC=CC(=O)NC1=CC=CC(=C1)C2=C(OC3=NC=NC(=C23)NC(CO)C4=CC=CC=C4)C5=CC=CC=C5

2.1.5 Isomeric SMILES

CN(C)C/C=C/C(=O)NC1=CC=CC(=C1)C2=C(OC3=NC=NC(=C23)N[C@H](CO)C4=CC=CC=C4)C5=CC=CC=C5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dbpr112

2. Chembl4521381

3. 1226549-49-0

4. Schembl3316589

5. Schembl3316597

6. Bdbm50530623

7. Hy-128778

8. Cs-0105123

9. (e)-4-(dimethylamino)-n-[3-[4-[[(1s)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enamide

10. (s,e)-4-(dimethylamino)-n-(3-(4-((2-hydroxy-1-phenylethyl)amino)-6-phenylfuro[2,3-d]pyrimidin-5-yl)phenyl)but-2-enamide

2.3 Create Date

2010-07-06

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₁N₅O₃
Molecular Weight	533.6 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	533.24268987 g/mol
Monoisotopic Mass	533.24268987 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	812
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1