5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide

C32H35F4N7OS — CID 134289301

IUPAC5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(CCNc3cc(-c4ccc(CC5CCN(CC(F)(F)F)CC5)nc4)ncn3)SC)ccc(F)c12
InChIInChI=1S/C32H35F4N7OS/c1-37-31(44)24-7-11-39-30-23(5-6-25(33)29(24)30)27(45-2)8-12-38-28-16-26(41-19-42-28)21-3-4-22(40-17-21)15-20-9-13-43(14-10-20)18-32(34,35)36/h3-7,11,16-17,19-20,27H,8-10,12-15,18H2,1-2H3,(H,37,44)(H,38,41,42)
InChIKeyMKSJSMXUCTYCSD-UHFFFAOYSA-N
MW641.74 g/mol
LogP6.31
Rot. Bonds11

About 5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide

5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide (PubChem CID 134289301) has the molecular formula C32H35F4N7OS and a molecular weight of 641.74 g/mol. Its IUPAC name is 5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide
PubChem CID134289301
Molecular FormulaC32H35F4N7OS
Molecular Weight641.74 g/mol
Exact Mass641.26
IUPAC Name5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(CCNc3cc(-c4ccc(CC5CCN(CC(F)(F)F)CC5)nc4)ncn3)SC)ccc(F)c12
InChIInChI=1S/C32H35F4N7OS/c1-37-31(44)24-7-11-39-30-23(5-6-25(33)29(24)30)27(45-2)8-12-38-28-16-26(41-19-42-28)21-3-4-22(40-17-21)15-20-9-13-43(14-10-20)18-32(34,35)36/h3-7,11,16-17,19-20,27H,8-10,12-15,18H2,1-2H3,(H,37,44)(H,38,41,42)
InChIKeyMKSJSMXUCTYCSD-UHFFFAOYSA-N
XLogP6.31
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide with MolForge

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Related Compounds

5-fluoro-N-methyl-8-[2-methyl-1-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 162569489
5-fluoro-N-methyl-8-[4-[[6-(2-methylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 123373034
8-[4-[[6-(2-ethylpyrimidin-5-yl)pyrimidin-4-yl]amino]butan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
CID 123896475
8-[1-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
CID 123149353
5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(2,2,2-trifluoroethylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 161283519
5-fluoro-N-methyl-8-[(2S)-1-[[6-(6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 157486204
8-[(2S)-1-[[6-(2-cyclobutylpyrimidin-5-yl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 158905285
5-fluoro-8-[(2S)-1-[[6-(5-fluoro-6-methyl-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide
CID 118982921
8-[(2S)-1-[[6-(5,6-dimethoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
CID 118982861
N-methyl-8-[(3S)-3-methyl-4-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]quinoline-4-carboxamide
CID 134289039
8-[2-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-N-methylquinoline-4-carboxamide
CID 134289254
8-[2-[[6-[2-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]ethyl]-N-methylquinoline-4-carboxamide
CID 134289174

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide?
The IUPAC name of 5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide (CID 134289301) is 5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide.
What is the SMILES notation for 5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide?
The canonical SMILES for 5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(CCNc3cc(-c4ccc(CC5CCN(CC(F)(F)F)CC5)nc4)ncn3)SC)ccc(F)c12.
What is the InChIKey of 5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide?
The InChIKey is MKSJSMXUCTYCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F4N7OS/c1-37-31(44)24-7-11-39-30-23(5-6-25(33)29(24)30)27(45-2)8-12-38-28-16-26(41-19-42-28)21-3-4-22(40-17-21)15-20-9-13-43(14-10-20)18-32(34,35)36/h3-7,11,16-17,19-20,27H,8-10,12-15,18H2,1-2H3,(H,37,44)(H,38,41,42).
What are the key properties of 5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide?
5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide has a molecular weight of 641.74 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-8-[1-methylsulfanyl-3-[[6-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propyl]quinoline-4-carboxamide is sourced from PubChem (CID 134289301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).