2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide

C23H19FN8O — CID 67124310

IUPAC2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2cc1C(=O)NCc1ccccn1
InChIInChI=1S/C23H19FN8O/c1-13(31-22-18(10-25)21(26)29-12-30-22)20-17(9-14-8-15(24)5-6-19(14)32-20)23(33)28-11-16-4-2-3-7-27-16/h2-9,12-13H,11H2,1H3,(H,28,33)(H3,26,29,30,31)
InChIKeyAGYTUPRAFDJMJX-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.12
Rot. Bonds6

About 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide

2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide (PubChem CID 67124310) has the molecular formula C23H19FN8O and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
PubChem CID67124310
Molecular FormulaC23H19FN8O
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
SMILESCC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2cc1C(=O)NCc1ccccn1
InChIInChI=1S/C23H19FN8O/c1-13(31-22-18(10-25)21(26)29-12-30-22)20-17(9-14-8-15(24)5-6-19(14)32-20)23(33)28-11-16-4-2-3-7-27-16/h2-9,12-13H,11H2,1H3,(H,28,33)(H3,26,29,30,31)
InChIKeyAGYTUPRAFDJMJX-UHFFFAOYSA-N
XLogP3.12
TPSA142.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
The IUPAC name of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide (CID 67124310) is 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
The canonical SMILES for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide is CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2cc1C(=O)NCc1ccccn1.
What is the InChIKey of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
The InChIKey is AGYTUPRAFDJMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8O/c1-13(31-22-18(10-25)21(26)29-12-30-22)20-17(9-14-8-15(24)5-6-19(14)32-20)23(33)28-11-16-4-2-3-7-27-16/h2-9,12-13H,11H2,1H3,(H,28,33)(H3,26,29,30,31).
What are the key properties of 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide?
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide is sourced from PubChem (CID 67124310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).