2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide

C23H19FN8O — CID 59634686

IUPAC2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide
SMILESCNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIInChI=1S/C23H19FN8O/c1-12(31-22-15(10-25)21(26)29-11-30-22)20-19(17-5-3-4-8-28-17)18(23(33)27-2)14-9-13(24)6-7-16(14)32-20/h3-9,11-12H,1-2H3,(H,27,33)(H3,26,29,30,31)/t12-/m0/s1
InChIKeyOLJXUPJOUSFYSX-LBPRGKRZSA-N
MW442.46 g/mol
LogP3.21
Rot. Bonds5

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

2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide (PubChem CID 59634686) has the molecular formula C23H19FN8O and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide
PubChem CID59634686
Molecular FormulaC23H19FN8O
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide
SMILESCNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIInChI=1S/C23H19FN8O/c1-12(31-22-15(10-25)21(26)29-11-30-22)20-19(17-5-3-4-8-28-17)18(23(33)27-2)14-9-13(24)6-7-16(14)32-20/h3-9,11-12H,1-2H3,(H,27,33)(H3,26,29,30,31)/t12-/m0/s1
InChIKeyOLJXUPJOUSFYSX-LBPRGKRZSA-N
XLogP3.21
TPSA142.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

CID 24858111
CID 24858111
CID 49872646
CID 49872646
CID 66763327
CID 66763327
CID 72188357
CID 72188357
CID 24891645
CID 24891645
CID 142580242
CID 142580242
CID 49872246
CID 49872246
CID 49872645
CID 49872645
CID 59634709
CID 59634709
CID 66762174
CID 66762174
CID 142580265
CID 142580265
CID 151905504
CID 151905504

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide?
The IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide (CID 59634686) is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide is CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12.
What is the InChIKey of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide?
The InChIKey is OLJXUPJOUSFYSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H19FN8O/c1-12(31-22-15(10-25)21(26)29-11-30-22)20-19(17-5-3-4-8-28-17)18(23(33)27-2)14-9-13(24)6-7-16(14)32-20/h3-9,11-12H,1-2H3,(H,27,33)(H3,26,29,30,31)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide?
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-pyridin-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 59634686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).