8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide

C27H26FN7O2 — CID 144832050

IUPAC8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)cccc12
InChIInChI=1S/C27H26FN7O2/c1-15(16(2)18-6-5-7-19-25(27(36)30-3)20(28)13-33-26(18)19)11-32-24-9-21(34-14-35-24)17-8-23(37-4)22(10-29)31-12-17/h5-9,12-16H,11H2,1-4H3,(H,30,36)(H,32,34,35)/t15-,16?/m1/s1
InChIKeyYMGISKYVRCZOON-AAFJCEBUSA-N
MW499.55 g/mol
LogP4.32
Rot. Bonds8

About 8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide

8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 144832050) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
PubChem CID144832050
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)cccc12
InChIInChI=1S/C27H26FN7O2/c1-15(16(2)18-6-5-7-19-25(27(36)30-3)20(28)13-33-26(18)19)11-32-24-9-21(34-14-35-24)17-8-23(37-4)22(10-29)31-12-17/h5-9,12-16H,11H2,1-4H3,(H,30,36)(H,32,34,35)/t15-,16?/m1/s1
InChIKeyYMGISKYVRCZOON-AAFJCEBUSA-N
XLogP4.32
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123334667
3-fluoro-8-[4-[[6-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylsulfanylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123316579
8-[(3S)-4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinazoline-4-carboxamide
CID 134289219
8-[(2S)-1-[[6-[2-(cyclopropylamino)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 159938053
8-[4-[[6-(6-fluoro-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123788106
3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-(oxan-4-yl)pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide;sulfane
CID 157420857
3-fluoro-8-[(2S)-1-[[6-(2-methoxy-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]propan-2-yl]-N-methylquinoline-4-carboxamide;sulfane
CID 159432586
8-[1-[[6-(5,7-dihydrofuro[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 123462947
3-fluoro-N-methyl-8-[2-methyl-1-[[6-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]pentan-3-yl]quinoline-4-carboxamide
CID 123482609
8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 158609573
8-[(2S)-1-[[6-(2-cyclopropyl-4-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide;sulfane
CID 159649192
8-[2-[[6-(5-amino-6-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 134289164

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide (CID 144832050) is 8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)cccc12.
What is the InChIKey of 8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?
The InChIKey is YMGISKYVRCZOON-AAFJCEBUSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-15(16(2)18-6-5-7-19-25(27(36)30-3)20(28)13-33-26(18)19)11-32-24-9-21(34-14-35-24)17-8-23(37-4)22(10-29)31-12-17/h5-9,12-16H,11H2,1-4H3,(H,30,36)(H,32,34,35)/t15-,16?/m1/s1.
What are the key properties of 8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?
8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 144832050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).