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Chemistry

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Also known as: Pidnarulex hydrochloride, Cx-5461 hydrochloride, 2101314-20-7, S2l1qgg7y7, 5h-benzothiazolo(3,2-a)(1,8)naphthyridine-6-carboxamide, 2-(hexahydro-4-methyl-1h-1,4-diazepin-1-yl)-n-((5-methyl-2-pyrazinyl)methyl)-5-oxo-, hydrochloride (1:1), Unii-s2l1qgg7y7

Molecular Formula

C₂₇H₂₈ClN₇O₂S

Molecular Weight

550.1 g/mol

InChI Key

YCGHUQKYOCALNJ-UHFFFAOYSA-N

FDA UNII

S2L1QGG7Y7

1 2D Structure

Pidnarulex

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;hydrochloride

2.1.2 InChI

InChI=1S/C27H27N7O2S.ClH/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34;/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36);1H

2.1.3 InChI Key

YCGHUQKYOCALNJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CN=C(C=N1)CNC(=O)C2=C3N(C4=CC=CC=C4S3)C5=C(C2=O)C=CC(=N5)N6CCCN(CC6)C.Cl

2.2 Other Identifiers

2.2.1 UNII

S2L1QGG7Y7

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Pidnarulex Hydrochloride

2. Cx-5461 Hydrochloride

3. 2101314-20-7

4. S2l1qgg7y7

5. 5h-benzothiazolo(3,2-a)(1,8)naphthyridine-6-carboxamide, 2-(hexahydro-4-methyl-1h-1,4-diazepin-1-yl)-n-((5-methyl-2-pyrazinyl)methyl)-5-oxo-, Hydrochloride (1:1)

6. Unii-s2l1qgg7y7

7. 2-(4-methyl-1,4-diazepan-1-yl)-n-[(5-methylpyrazin-2-yl)methyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;hydrochloride

2.4 Create Date

2017-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₈ClN₇O₂S
Molecular Weight	550.1 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	549.1713720 g/mol
Monoisotopic Mass	549.1713720 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	915
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2