N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide

C24H25N7OS — CID 134289118

IUPACN-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(CC(CNc3cc(-c4cnc(C)nc4)ncn3)SC)cccc12
InChIInChI=1S/C24H25N7OS/c1-15-27-11-17(12-28-15)21-10-22(31-14-30-21)29-13-18(33-3)9-16-5-4-6-19-20(24(32)25-2)7-8-26-23(16)19/h4-8,10-12,14,18H,9,13H2,1-3H3,(H,25,32)(H,29,30,31)
InChIKeyZUFJCCICEOAQEW-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.54
Rot. Bonds8

About N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide

N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide (PubChem CID 134289118) has the molecular formula C24H25N7OS and a molecular weight of 459.58 g/mol. Its IUPAC name is N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide
PubChem CID134289118
Molecular FormulaC24H25N7OS
Molecular Weight459.58 g/mol
Exact Mass459.18
IUPAC NameN-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(CC(CNc3cc(-c4cnc(C)nc4)ncn3)SC)cccc12
InChIInChI=1S/C24H25N7OS/c1-15-27-11-17(12-28-15)21-10-22(31-14-30-21)29-13-18(33-3)9-16-5-4-6-19-20(24(32)25-2)7-8-26-23(16)19/h4-8,10-12,14,18H,9,13H2,1-3H3,(H,25,32)(H,29,30,31)
InChIKeyZUFJCCICEOAQEW-UHFFFAOYSA-N
XLogP3.54
TPSA105.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide with MolForge

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Related Compounds

8-[2-[[6-(2,6-dimethyl-4-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
CID 130428727
8-[2-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
CID 134288939
8-[(2S)-1-[[6-[2-(dimethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982808
N-methyl-8-[2-[[6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]quinoline-4-carboxamide
CID 134289217
8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123788106
N-methyl-8-[(2S)-1-[[6-[5-methyl-6-(methylamino)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 118982913
8-[2-[[6-[2-[[2-(dimethylamino)-2-oxoethyl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
CID 134289262
8-[(2S)-1-[[6-[6-amino-5-(hydroxymethyl)-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 158899251
N-methyl-8-[1-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 130428762
N-methyl-8-[(2S)-1-[[6-[2-(propan-2-yloxymethyl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 160747089
8-[(2S)-3-[[6-[6-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylpropyl]-N-methylquinoline-4-carboxamide
CID 135217621
N-methyl-8-[1-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylsulfanylpropan-2-yl]quinazoline-4-carboxamide
CID 123350740

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide?
The IUPAC name of N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide (CID 134289118) is N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide?
The canonical SMILES for N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(CC(CNc3cc(-c4cnc(C)nc4)ncn3)SC)cccc12.
What is the InChIKey of N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide?
The InChIKey is ZUFJCCICEOAQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7OS/c1-15-27-11-17(12-28-15)21-10-22(31-14-30-21)29-13-18(33-3)9-16-5-4-6-19-20(24(32)25-2)7-8-26-23(16)19/h4-8,10-12,14,18H,9,13H2,1-3H3,(H,25,32)(H,29,30,31).
What are the key properties of N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide?
N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-[3-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]-2-methylsulfanylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 134289118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).