4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

C31H30N8O3 — CID 175183995

IUPAC4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCC(=O)N1CC(n2cc(-c3ccc(C4CCCn5c4c(C(N)=O)c(=O)n5-c4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C31H30N8O3/c1-18(40)36-14-22(15-36)37-16-24(25-28(32)34-17-35-30(25)37)20-11-9-19(10-12-20)23-8-5-13-38-27(23)26(29(33)41)31(42)39(38)21-6-3-2-4-7-21/h2-4,6-7,9-12,16-17,22-23H,5,8,13-15H2,1H3,(H2,33,41)(H2,32,34,35)
InChIKeyFTVGIFOCWBAXPH-UHFFFAOYSA-N
MW562.63 g/mol
LogP3.06
Rot. Bonds5

About 4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 175183995) has the molecular formula C31H30N8O3 and a molecular weight of 562.63 g/mol. Its IUPAC name is 4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID175183995
Molecular FormulaC31H30N8O3
Molecular Weight562.63 g/mol
Exact Mass562.24
IUPAC Name4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCC(=O)N1CC(n2cc(-c3ccc(C4CCCn5c4c(C(N)=O)c(=O)n5-c4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C31H30N8O3/c1-18(40)36-14-22(15-36)37-16-24(25-28(32)34-17-35-30(25)37)20-11-9-19(10-12-20)23-8-5-13-38-27(23)26(29(33)41)31(42)39(38)21-6-3-2-4-7-21/h2-4,6-7,9-12,16-17,22-23H,5,8,13-15H2,1H3,(H2,33,41)(H2,32,34,35)
InChIKeyFTVGIFOCWBAXPH-UHFFFAOYSA-N
XLogP3.06
TPSA147.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide with MolForge

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Related Compounds

4-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 175902657
4-[4-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 162356310
4-[4-(4-amino-7-methylpyrrolo[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 175902795
1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59633608
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-[(3R)-3-(4-amino-5-quinolin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 150009844
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
4-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-2-pyridinyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 175087205
1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-3-fluoroprop-2-en-1-one
CID 162353914
2-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 71014105
(Z)-2-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 89188538

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of 4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (CID 175183995) is 4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for 4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for 4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is CC(=O)N1CC(n2cc(-c3ccc(C4CCCn5c4c(C(N)=O)c(=O)n5-c4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is FTVGIFOCWBAXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O3/c1-18(40)36-14-22(15-36)37-16-24(25-28(32)34-17-35-30(25)37)20-11-9-19(10-12-20)23-8-5-13-38-27(23)26(29(33)41)31(42)39(38)21-6-3-2-4-7-21/h2-4,6-7,9-12,16-17,22-23H,5,8,13-15H2,1H3,(H2,33,41)(H2,32,34,35).
What are the key properties of 4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 562.63 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-(1-acetylazetidin-3-yl)-4-aminopyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 175183995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).