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

C24H20FN7O2 — CID 134289286

IUPAC8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(CCNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)cccc12
InChIInChI=1S/C24H20FN7O2/c1-27-24(33)22-16-5-3-4-14(23(16)30-12-17(22)25)6-7-28-21-9-18(31-13-32-21)15-8-20(34-2)19(10-26)29-11-15/h3-5,8-9,11-13H,6-7H2,1-2H3,(H,27,33)(H,28,31,32)
InChIKeyXPSWOMKUMBJORO-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.12
Rot. Bonds7

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

8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 134289286) has the molecular formula C24H20FN7O2 and a molecular weight of 457.47 g/mol. Its IUPAC name is 8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
PubChem CID134289286
Molecular FormulaC24H20FN7O2
Molecular Weight457.47 g/mol
Exact Mass457.17
IUPAC Name8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1c(F)cnc2c(CCNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)cccc12
InChIInChI=1S/C24H20FN7O2/c1-27-24(33)22-16-5-3-4-14(23(16)30-12-17(22)25)6-7-28-21-9-18(31-13-32-21)15-8-20(34-2)19(10-26)29-11-15/h3-5,8-9,11-13H,6-7H2,1-2H3,(H,27,33)(H,28,31,32)
InChIKeyXPSWOMKUMBJORO-UHFFFAOYSA-N
XLogP3.12
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide (CID 134289286) is 8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1c(F)cnc2c(CCNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)cccc12.
What is the InChIKey of 8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?
The InChIKey is XPSWOMKUMBJORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O2/c1-27-24(33)22-16-5-3-4-14(23(16)30-12-17(22)25)6-7-28-21-9-18(31-13-32-21)15-8-20(34-2)19(10-26)29-11-15/h3-5,8-9,11-13H,6-7H2,1-2H3,(H,27,33)(H,28,31,32).
What are the key properties of 8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide?
8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 457.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-3-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 134289286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).