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

C25H22FN7O2 — CID 118982878

IUPAC8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)ccc(F)c12
InChIInChI=1S/C25H22FN7O2/c1-14(16-4-5-18(26)23-17(25(34)28-2)6-7-29-24(16)23)11-31-22-9-19(32-13-33-22)15-8-21(35-3)20(10-27)30-12-15/h4-9,12-14H,11H2,1-3H3,(H,28,34)(H,31,32,33)/t14-/m1/s1
InChIKeyYSLGODXCUKSYRE-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]-5-fluoro-N-methylquinoline-4-carboxamide

8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 118982878) 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]-5-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]-5-fluoro-N-methylquinoline-4-carboxamide
PubChem CID118982878
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]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)ccc(F)c12
InChIInChI=1S/C25H22FN7O2/c1-14(16-4-5-18(26)23-17(25(34)28-2)6-7-29-24(16)23)11-31-22-9-19(32-13-33-22)15-8-21(35-3)20(10-27)30-12-15/h4-9,12-14H,11H2,1-3H3,(H,28,34)(H,31,32,33)/t14-/m1/s1
InChIKeyYSLGODXCUKSYRE-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]-5-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]-5-fluoro-N-methylquinoline-4-carboxamide (CID 118982878) is 8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-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]-5-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]-5-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)ccc(F)c12.
What is the InChIKey of 8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The InChIKey is YSLGODXCUKSYRE-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-14(16-4-5-18(26)23-17(25(34)28-2)6-7-29-24(16)23)11-31-22-9-19(32-13-33-22)15-8-21(35-3)20(10-27)30-12-15/h4-9,12-14H,11H2,1-3H3,(H,28,34)(H,31,32,33)/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]-5-fluoro-N-methylquinoline-4-carboxamide?
8-[(2S)-1-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-5-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]-5-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 118982878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).