8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide

C25H22FN7O2 — CID 118982873

IUPAC8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)cccc12
InChIInChI=1S/C25H22FN7O2/c1-14(16-5-4-6-17-23(25(34)28-2)18(26)12-31-24(16)17)10-30-22-8-19(32-13-33-22)15-7-21(35-3)20(9-27)29-11-15/h4-8,11-14H,10H2,1-3H3,(H,28,34)(H,30,32,33)/t14-/m1/s1
InChIKeyZYORJVIBGQLIFG-CQSZACIVSA-N
MW471.50 g/mol
LogP3.68
Rot. Bonds7

About 8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide

8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 118982873) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
PubChem CID118982873
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Name8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)cccc12
InChIInChI=1S/C25H22FN7O2/c1-14(16-5-4-6-17-23(25(34)28-2)18(26)12-31-24(16)17)10-30-22-8-19(32-13-33-22)15-7-21(35-3)20(9-27)29-11-15/h4-8,11-14H,10H2,1-3H3,(H,28,34)(H,30,32,33)/t14-/m1/s1
InChIKeyZYORJVIBGQLIFG-CQSZACIVSA-N
XLogP3.68
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide (CID 118982873) is 8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c([C@H](C)CNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)cccc12.
What is the InChIKey of 8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?
The InChIKey is ZYORJVIBGQLIFG-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-14(16-5-4-6-17-23(25(34)28-2)18(26)12-31-24(16)17)10-30-22-8-19(32-13-33-22)15-7-21(35-3)20(9-27)29-11-15/h4-8,11-14H,10H2,1-3H3,(H,28,34)(H,30,32,33)/t14-/m1/s1.
What are the key properties of 8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide?
8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 471.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 118982873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).