N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide

C25H25N7OS — CID 67160102

IUPACN-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide
SMILESCN1CCN(c2nccc(CSc3ncccc3C(=O)Nc3cc4ccccc4cn3)n2)CC1
InChIInChI=1S/C25H25N7OS/c1-31-11-13-32(14-12-31)25-27-10-8-20(29-25)17-34-24-21(7-4-9-26-24)23(33)30-22-15-18-5-2-3-6-19(18)16-28-22/h2-10,15-16H,11-14,17H2,1H3,(H,28,30,33)
InChIKeyWQIQBPFFHMHSEJ-UHFFFAOYSA-N
MW471.59 g/mol
LogP3.72
Rot. Bonds6

About N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide

N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 67160102) has the molecular formula C25H25N7OS and a molecular weight of 471.59 g/mol. Its IUPAC name is N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide
PubChem CID67160102
Molecular FormulaC25H25N7OS
Molecular Weight471.59 g/mol
Exact Mass471.18
IUPAC NameN-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide
SMILESCN1CCN(c2nccc(CSc3ncccc3C(=O)Nc3cc4ccccc4cn3)n2)CC1
InChIInChI=1S/C25H25N7OS/c1-31-11-13-32(14-12-31)25-27-10-8-20(29-25)17-34-24-21(7-4-9-26-24)23(33)30-22-15-18-5-2-3-6-19(18)16-28-22/h2-10,15-16H,11-14,17H2,1H3,(H,28,30,33)
InChIKeyWQIQBPFFHMHSEJ-UHFFFAOYSA-N
XLogP3.72
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-isoquinolin-3-yl-2-[(2-methylsulfinylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 67160869
2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 67159986
N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23151074
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(4-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 35345100
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyridine-3-carboxamide
CID 55932179
methyl 2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]acetate
CID 142712818
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 67160270
N-(3,5-dimethylphenyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 11964936
N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10090622
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(3-methylphenyl)pyridine-3-carboxamide
CID 67160347
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide
CID 67160606
2-chloro-N-isoquinolin-3-ylbenzamide
CID 5237288

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide (CID 67160102) is N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide is CN1CCN(c2nccc(CSc3ncccc3C(=O)Nc3cc4ccccc4cn3)n2)CC1.
What is the InChIKey of N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is WQIQBPFFHMHSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7OS/c1-31-11-13-32(14-12-31)25-27-10-8-20(29-25)17-34-24-21(7-4-9-26-24)23(33)30-22-15-18-5-2-3-6-19(18)16-28-22/h2-10,15-16H,11-14,17H2,1H3,(H,28,30,33).
What are the key properties of N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide?
N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-3-yl-2-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 67160102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).