2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C35H38FN9O2 — CID 122695241

IUPAC2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(C(=O)NCCN3CCN(C)CC3)c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H38FN9O2/c1-23(26-7-9-29(36)10-8-26)43-35(47)31-17-25(19-37)21-42-33(31)41-20-24-3-5-27(6-4-24)28-18-30(32(38)40-22-28)34(46)39-11-12-45-15-13-44(2)14-16-45/h3-10,17-18,21-23H,11-16,20H2,1-2H3,(H2,38,40)(H,39,46)(H,41,42)(H,43,47)/t23-/m0/s1
InChIKeyQBNKITGRBWOPAG-QHCPKHFHSA-N
MW635.75 g/mol
LogP3.82
Rot. Bonds11

About 2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 122695241) has the molecular formula C35H38FN9O2 and a molecular weight of 635.75 g/mol. Its IUPAC name is 2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID122695241
Molecular FormulaC35H38FN9O2
Molecular Weight635.75 g/mol
Exact Mass635.31
IUPAC Name2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(C(=O)NCCN3CCN(C)CC3)c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H38FN9O2/c1-23(26-7-9-29(36)10-8-26)43-35(47)31-17-25(19-37)21-42-33(31)41-20-24-3-5-27(6-4-24)28-18-30(32(38)40-22-28)34(46)39-11-12-45-15-13-44(2)14-16-45/h3-10,17-18,21-23H,11-16,20H2,1-2H3,(H2,38,40)(H,39,46)(H,41,42)(H,43,47)/t23-/m0/s1
InChIKeyQBNKITGRBWOPAG-QHCPKHFHSA-N
XLogP3.82
TPSA152.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.75
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 122695241) is 2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc(N)c(C(=O)NCCN3CCN(C)CC3)c2)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is QBNKITGRBWOPAG-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H38FN9O2/c1-23(26-7-9-29(36)10-8-26)43-35(47)31-17-25(19-37)21-42-33(31)41-20-24-3-5-27(6-4-24)28-18-30(32(38)40-22-28)34(46)39-11-12-45-15-13-44(2)14-16-45/h3-10,17-18,21-23H,11-16,20H2,1-2H3,(H2,38,40)(H,39,46)(H,41,42)(H,43,47)/t23-/m0/s1.
What are the key properties of 2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 635.75 g/mol, XLogP of 3.82, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-amino-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-pyridinyl]phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 122695241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).