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

C24H21FN8O — CID 59634709

IUPAC2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide
SMILESCCNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIInChI=1S/C24H21FN8O/c1-3-28-24(34)19-15-10-14(25)7-8-17(15)33-21(20(19)18-6-4-5-9-29-18)13(2)32-23-16(11-26)22(27)30-12-31-23/h4-10,12-13H,3H2,1-2H3,(H,28,34)(H3,27,30,31,32)/t13-/m0/s1
InChIKeyAKUQDUXDWLOYRQ-ZDUSSCGKSA-N
MW456.49 g/mol
LogP3.60
Rot. Bonds6

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

2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide (PubChem CID 59634709) has the molecular formula C24H21FN8O and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide
PubChem CID59634709
Molecular FormulaC24H21FN8O
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide
SMILESCCNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIInChI=1S/C24H21FN8O/c1-3-28-24(34)19-15-10-14(25)7-8-17(15)33-21(20(19)18-6-4-5-9-29-18)13(2)32-23-16(11-26)22(27)30-12-31-23/h4-10,12-13H,3H2,1-2H3,(H,28,34)(H3,27,30,31,32)/t13-/m0/s1
InChIKeyAKUQDUXDWLOYRQ-ZDUSSCGKSA-N
XLogP3.60
TPSA142.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide?
The IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide (CID 59634709) is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide is CCNC(=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]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide?
The InChIKey is AKUQDUXDWLOYRQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H21FN8O/c1-3-28-24(34)19-15-10-14(25)7-8-17(15)33-21(20(19)18-6-4-5-9-29-18)13(2)32-23-16(11-26)22(27)30-12-31-23/h4-10,12-13H,3H2,1-2H3,(H,28,34)(H3,27,30,31,32)/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide?
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide has a molecular weight of 456.49 g/mol, XLogP of 3.60, 6 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]-N-ethyl-6-fluoro-3-pyridin-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 59634709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).