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

C24H20FN7O2 — CID 123340388

IUPAC8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(CCNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)ccc(F)c12
InChIInChI=1S/C24H20FN7O2/c1-27-24(33)16-6-8-29-23-14(3-4-17(25)22(16)23)5-7-28-21-10-18(31-13-32-21)15-9-20(34-2)19(11-26)30-12-15/h3-4,6,8-10,12-13H,5,7H2,1-2H3,(H,27,33)(H,28,31,32)
InChIKeyDICDIGKDRYHFTF-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]-5-fluoro-N-methylquinoline-4-carboxamide

8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 123340388) 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]-5-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-N-methylquinoline-4-carboxamide
PubChem CID123340388
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]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c(CCNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)ccc(F)c12
InChIInChI=1S/C24H20FN7O2/c1-27-24(33)16-6-8-29-23-14(3-4-17(25)22(16)23)5-7-28-21-10-18(31-13-32-21)15-9-20(34-2)19(11-26)30-12-15/h3-4,6,8-10,12-13H,5,7H2,1-2H3,(H,27,33)(H,28,31,32)
InChIKeyDICDIGKDRYHFTF-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]-5-fluoro-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-N-methylquinoline-4-carboxamide (CID 123340388) is 8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-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]-5-fluoro-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c(CCNc3cc(-c4cnc(C#N)c(OC)c4)ncn3)ccc(F)c12.
What is the InChIKey of 8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-N-methylquinoline-4-carboxamide?
The InChIKey is DICDIGKDRYHFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O2/c1-27-24(33)16-6-8-29-23-14(3-4-17(25)22(16)23)5-7-28-21-10-18(31-13-32-21)15-9-20(34-2)19(11-26)30-12-15/h3-4,6,8-10,12-13H,5,7H2,1-2H3,(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]-5-fluoro-N-methylquinoline-4-carboxamide?
8-[2-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]ethyl]-5-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]-5-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123340388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).