N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

C24H23N7O — CID 46503297

IUPACN-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCc1cccc(NC(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)n1
InChIInChI=1S/C24H23N7O/c1-17-6-4-9-21(28-17)29-23(32)20-16-27-22(19-8-3-2-7-18(19)20)30-12-14-31(15-13-30)24-25-10-5-11-26-24/h2-11,16H,12-15H2,1H3,(H,28,29,32)
InChIKeyUNWLFOXLJJPHNJ-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.31
Rot. Bonds4

About N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide

N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 46503297) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID46503297
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC NameN-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCc1cccc(NC(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)n1
InChIInChI=1S/C24H23N7O/c1-17-6-4-9-21(28-17)29-23(32)20-16-27-22(19-8-3-2-7-18(19)20)30-12-14-31(15-13-30)24-25-10-5-11-26-24/h2-11,16H,12-15H2,1H3,(H,28,29,32)
InChIKeyUNWLFOXLJJPHNJ-UHFFFAOYSA-N
XLogP3.31
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 46503297) is N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is Cc1cccc(NC(=O)c2cnc(N3CCN(c4ncccn4)CC3)c3ccccc23)n1.
What is the InChIKey of N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is UNWLFOXLJJPHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-17-6-4-9-21(28-17)29-23(32)20-16-27-22(19-8-3-2-7-18(19)20)30-12-14-31(15-13-30)24-25-10-5-11-26-24/h2-11,16H,12-15H2,1H3,(H,28,29,32).
What are the key properties of N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 425.50 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-pyridinyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 46503297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).