N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide

C25H25N7OS — CID 5087165

IUPACN-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)CSc3ccncc3)cc12
InChIInChI=1S/C25H25N7OS/c1-18-15-23(31-11-13-32(14-12-31)25-27-7-2-8-28-25)30-22-4-3-19(16-21(18)22)29-24(33)17-34-20-5-9-26-10-6-20/h2-10,15-16H,11-14,17H2,1H3,(H,29,33)
InChIKeyRCLRRRLZJRPAJN-UHFFFAOYSA-N
MW471.59 g/mol
LogP3.79
Rot. Bonds6

About N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide

N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide (PubChem CID 5087165) has the molecular formula C25H25N7OS and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide
PubChem CID5087165
Molecular FormulaC25H25N7OS
Molecular Weight471.59 g/mol
Exact Mass471.18
IUPAC NameN-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)CSc3ccncc3)cc12
InChIInChI=1S/C25H25N7OS/c1-18-15-23(31-11-13-32(14-12-31)25-27-7-2-8-28-25)30-22-4-3-19(16-21(18)22)29-24(33)17-34-20-5-9-26-10-6-20/h2-10,15-16H,11-14,17H2,1H3,(H,29,33)
InChIKeyRCLRRRLZJRPAJN-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide?
The IUPAC name of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide (CID 5087165) is N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide?
The canonical SMILES for N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide is Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)CSc3ccncc3)cc12.
What is the InChIKey of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide?
The InChIKey is RCLRRRLZJRPAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7OS/c1-18-15-23(31-11-13-32(14-12-31)25-27-7-2-8-28-25)30-22-4-3-19(16-21(18)22)29-24(33)17-34-20-5-9-26-10-6-20/h2-10,15-16H,11-14,17H2,1H3,(H,29,33).
What are the key properties of N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide?
N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide has a molecular weight of 471.59 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-2-pyridin-4-ylsulfanylacetamide is sourced from PubChem (CID 5087165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).