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

C30H28FN7O2 — CID 122512925

IUPACN-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCN1CCC(n2cc(-c3ccc(NC(=O)c4cccn(-c5cccc(F)c5)c4=O)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C30H28FN7O2/c1-36-14-11-22(12-15-36)38-17-25(26-27(32)33-18-34-28(26)38)19-7-9-21(10-8-19)35-29(39)24-6-3-13-37(30(24)40)23-5-2-4-20(31)16-23/h2-10,13,16-18,22H,11-12,14-15H2,1H3,(H,35,39)(H2,32,33,34)
InChIKeyFWOGRQMAAMEWAU-UHFFFAOYSA-N
MW537.60 g/mol
LogP4.49
Rot. Bonds5

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

N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 122512925) has the molecular formula C30H28FN7O2 and a molecular weight of 537.60 g/mol. Its IUPAC name is N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide
PubChem CID122512925
Molecular FormulaC30H28FN7O2
Molecular Weight537.60 g/mol
Exact Mass537.23
IUPAC NameN-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide
SMILESCN1CCC(n2cc(-c3ccc(NC(=O)c4cccn(-c5cccc(F)c5)c4=O)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C30H28FN7O2/c1-36-14-11-22(12-15-36)38-17-25(26-27(32)33-18-34-28(26)38)19-7-9-21(10-8-19)35-29(39)24-6-3-13-37(30(24)40)23-5-2-4-20(31)16-23/h2-10,13,16-18,22H,11-12,14-15H2,1H3,(H,35,39)(H2,32,33,34)
InChIKeyFWOGRQMAAMEWAU-UHFFFAOYSA-N
XLogP4.49
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
CID 122512830
N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-[2-(aminomethyl)phenyl]-2-oxopyridine-3-carboxamide
CID 122512869
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-cyclopropyl-2-oxo-1-phenylpyridine-3-carboxamide
CID 118069693
N-[4-[4-amino-7-(1-methylazepan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198028
5-[3-fluoro-4-(methylamino)phenyl]-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 166871957
N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide
CID 122512879
5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide
CID 164579517
N-[4-[4-chloro-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 138555572
N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 162356362
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea
CID 168833204
1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea
CID 156857432
1-(3-fluorophenyl)-2-oxo-N-[4-(7H-purin-6-ylamino)phenyl]pyridine-3-carboxamide
CID 71578441

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 122512925) is N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide is CN1CCC(n2cc(-c3ccc(NC(=O)c4cccn(-c5cccc(F)c5)c4=O)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide?
The InChIKey is FWOGRQMAAMEWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O2/c1-36-14-11-22(12-15-36)38-17-25(26-27(32)33-18-34-28(26)38)19-7-9-21(10-8-19)35-29(39)24-6-3-13-37(30(24)40)23-5-2-4-20(31)16-23/h2-10,13,16-18,22H,11-12,14-15H2,1H3,(H,35,39)(H2,32,33,34).
What are the key properties of N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide?
N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 122512925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).