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

C27H26FN7O2 — CID 130428845

IUPAC8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)ccc(F)c12
InChIInChI=1S/C27H26FN7O2/c1-15(16(2)18-5-6-20(28)25-19(27(36)30-3)7-8-31-26(18)25)12-33-24-10-21(34-14-35-24)17-9-23(37-4)22(11-29)32-13-17/h5-10,13-16H,12H2,1-4H3,(H,30,36)(H,33,34,35)/t15-,16?/m1/s1
InChIKeyPZDYFZPKZLDPMV-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]-5-fluoro-N-methylquinoline-4-carboxamide

8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 130428845) 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]-5-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]-5-fluoro-N-methylquinoline-4-carboxamide
PubChem CID130428845
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]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)ccc(F)c12
InChIInChI=1S/C27H26FN7O2/c1-15(16(2)18-5-6-20(28)25-19(27(36)30-3)7-8-31-26(18)25)12-33-24-10-21(34-14-35-24)17-9-23(37-4)22(11-29)32-13-17/h5-10,13-16H,12H2,1-4H3,(H,30,36)(H,33,34,35)/t15-,16?/m1/s1
InChIKeyPZDYFZPKZLDPMV-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

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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]-5-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]-5-fluoro-N-methylquinoline-4-carboxamide (CID 130428845) is 8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-5-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]-5-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]-5-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(C(C)[C@H](C)CNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)ccc(F)c12.
What is the InChIKey of 8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The InChIKey is PZDYFZPKZLDPMV-AAFJCEBUSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-15(16(2)18-5-6-20(28)25-19(27(36)30-3)7-8-31-26(18)25)12-33-24-10-21(34-14-35-24)17-9-23(37-4)22(11-29)32-13-17/h5-10,13-16H,12H2,1-4H3,(H,30,36)(H,33,34,35)/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]-5-fluoro-N-methylquinoline-4-carboxamide?
8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-5-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]-5-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 130428845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).