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

C32H33N7O2 — CID 122512830

IUPACN-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
SMILESCN1CCC(n2cc(-c3ccc(NC(=O)c4cccn(CCc5ccccc5)c4=O)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C32H33N7O2/c1-37-17-14-25(15-18-37)39-20-27(28-29(33)34-21-35-30(28)39)23-9-11-24(12-10-23)36-31(40)26-8-5-16-38(32(26)41)19-13-22-6-3-2-4-7-22/h2-12,16,20-21,25H,13-15,17-19H2,1H3,(H,36,40)(H2,33,34,35)
InChIKeyBPZBUCUTDAIWNP-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.60
Rot. Bonds7

About 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

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 (PubChem CID 122512830) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
PubChem CID122512830
Molecular FormulaC32H33N7O2
Molecular Weight547.66 g/mol
Exact Mass547.27
IUPAC NameN-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
SMILESCN1CCC(n2cc(-c3ccc(NC(=O)c4cccn(CCc5ccccc5)c4=O)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C32H33N7O2/c1-37-17-14-25(15-18-37)39-20-27(28-29(33)34-21-35-30(28)39)23-9-11-24(12-10-23)36-31(40)26-8-5-16-38(32(26)41)19-13-22-6-3-2-4-7-22/h2-12,16,20-21,25H,13-15,17-19H2,1H3,(H,36,40)(H2,33,34,35)
InChIKeyBPZBUCUTDAIWNP-UHFFFAOYSA-N
XLogP4.60
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.60
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]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 122512925
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
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-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide
CID 122512879
1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea
CID 156857432
[2-[4-[4-amino-5-[4-(3-phenylpropanoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1,3-dioxan-5-yl]carbamic acid
CID 166758754
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
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-cyclopropyl-2-oxo-1-phenylpyridine-3-carboxamide
CID 118069693
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-amino-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198321
7-cyclohexyl-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54434264
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863

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]-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(n2cc(-c3ccc(NC(=O)c4cccn(CCc5ccccc5)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]-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide?
The InChIKey is BPZBUCUTDAIWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-37-17-14-25(15-18-37)39-20-27(28-29(33)34-21-35-30(28)39)23-9-11-24(12-10-23)36-31(40)26-8-5-16-38(32(26)41)19-13-22-6-3-2-4-7-22/h2-12,16,20-21,25H,13-15,17-19H2,1H3,(H,36,40)(H2,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 547.66 g/mol, XLogP of 4.60, 7 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]-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 122512830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).