N-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

C31H24FN7O2 — CID 170950568

IUPACN-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESNCc1cccc(-c2c[nH]c3ncnc(Nc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIInChI=1S/C31H24FN7O2/c32-21-6-12-24(13-7-21)39-14-2-5-25(31(39)41)30(40)38-23-10-8-22(9-11-23)37-29-27-26(17-34-28(27)35-18-36-29)20-4-1-3-19(15-20)16-33/h1-15,17-18H,16,33H2,(H,38,40)(H2,34,35,36,37)
InChIKeyDURJQCOPSCMQOT-UHFFFAOYSA-N
MW545.58 g/mol
LogP5.37
Rot. Bonds7

About N-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

N-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 170950568) has the molecular formula C31H24FN7O2 and a molecular weight of 545.58 g/mol. Its IUPAC name is N-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID170950568
Molecular FormulaC31H24FN7O2
Molecular Weight545.58 g/mol
Exact Mass545.20
IUPAC NameN-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESNCc1cccc(-c2c[nH]c3ncnc(Nc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIInChI=1S/C31H24FN7O2/c32-21-6-12-24(13-7-21)39-14-2-5-25(31(39)41)30(40)38-23-10-8-22(9-11-23)37-29-27-26(17-34-28(27)35-18-36-29)20-4-1-3-19(15-20)16-33/h1-15,17-18H,16,33H2,(H,38,40)(H2,34,35,36,37)
InChIKeyDURJQCOPSCMQOT-UHFFFAOYSA-N
XLogP5.37
TPSA130.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[3-[3-[(dimethylamino)methyl]phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 174313605
1-(3-fluorophenyl)-2-oxo-N-[4-(7H-purin-6-ylamino)phenyl]pyridine-3-carboxamide
CID 71578441
N-(4-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10614457
N-[4-[5-(3,4-difluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 56657971
N-[(4-fluorophenyl)methyl]-1-[4-[(3-methylbenzoyl)amino]phenyl]-2-oxopyridine-3-carboxamide
CID 53119399
N-[4-[[6-[(4-aminocyclohexyl)amino]imidazo[1,2-b]pyridazin-8-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 59304459
N-[4-[[3-(2-aminoethylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 46852479
N-[(4-fluorophenyl)methyl]-1-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxopyridine-3-carboxamide
CID 53119397
1-[4-[(4-fluorobenzoyl)amino]phenyl]-2-oxo-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 46388387
N-[4-[(2-amino-3-prop-1-ynyl-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 155555771
1-(4-fluorophenyl)-2-oxo-N-[4-[(2-phenyl-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]pyridine-3-carboxamide
CID 71678236
N-cyclohexyl-1-[4-[(4-fluorobenzoyl)amino]phenyl]-2-oxopyridine-3-carboxamide
CID 53119458

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 170950568) is N-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is NCc1cccc(-c2c[nH]c3ncnc(Nc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1.
What is the InChIKey of N-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is DURJQCOPSCMQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN7O2/c32-21-6-12-24(13-7-21)39-14-2-5-25(31(39)41)30(40)38-23-10-8-22(9-11-23)37-29-27-26(17-34-28(27)35-18-36-29)20-4-1-3-19(15-20)16-33/h1-15,17-18H,16,33H2,(H,38,40)(H2,34,35,36,37).
What are the key properties of N-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide?
N-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 545.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[3-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 170950568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).