1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide

2.1.2 InChI

InChI=1S/C24H25N7O/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32)

2.1.3 InChI Key

BQWWOBKMDWACGC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)C2=NC=CC(=C2)C(=O)NC3=NC=C4C=CC(=CC4=C3)C5=CN(N=C5)C

2.2 Other Identifiers

2.2.1 UNII

7T1PY32ZPH

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Cirtuvivint [inn]

2. 7t1py32zph

3. 2143917-62-6

4. 4-pyridinecarboxamide, 2-(4-methyl-1-piperazinyl)-n-(6-(1-methyl-1h-pyrazol-4-yl)-3-isoquinolinyl)-

5. Unii-7t1py32zph

6. Chembl4784318

7. Schembl19516414

8. Bdbm293424

9. Ex-a6035

10. Us10106527, Compound 10

11. Nsc835563

12. Us10106527, Compound 142

13. Us10106527, Compound 143

14. Us10106527, Compound 144

15. Us10106527, Compound 459

16. Nsc-835563

17. Sm08502

18. Sm-08502

19. Hy-137435

20. Cs-0138635

21. 2-(4-methylpiperazin-1-yl)-n-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide

2.4 Create Date

2018-01-29

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₅N₇O
Molecular Weight	427.5 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	427.21205845 g/mol
Monoisotopic Mass	427.21205845 g/mol
Topological Polar Surface Area	79.2 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	640
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	1

Cirtuvivint

Cirtuvivint

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