N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide

C25H32N6O2 — CID 129139666

IUPACN-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(CC1CCN(C(=O)NC3CC3)CC1)c(=O)n2C
InChIInChI=1S/C25H32N6O2/c1-16(2)19-6-4-5-7-20(19)22-26-14-21-23(28-22)31(25(33)29(21)3)15-17-10-12-30(13-11-17)24(32)27-18-8-9-18/h4-7,14,16-18H,8-13,15H2,1-3H3,(H,27,32)
InChIKeySIRQAWGKQGZBJN-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.50
Rot. Bonds5

About N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide

N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide (PubChem CID 129139666) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide
PubChem CID129139666
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC NameN-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(CC1CCN(C(=O)NC3CC3)CC1)c(=O)n2C
InChIInChI=1S/C25H32N6O2/c1-16(2)19-6-4-5-7-20(19)22-26-14-21-23(28-22)31(25(33)29(21)3)15-17-10-12-30(13-11-17)24(32)27-18-8-9-18/h4-7,14,16-18H,8-13,15H2,1-3H3,(H,27,32)
InChIKeySIRQAWGKQGZBJN-UHFFFAOYSA-N
XLogP3.50
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide with MolForge

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Related Compounds

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PI5P4Ks-IN-2
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N-Benzyl-N-ethyl-2-(7-11C-methyl-8-oxo-2-phenyl-7,8-dihydro-9H-purin-9-yl)acetamide
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6-amino-9-benzyl-2-(pentylamino)-7H-purin-8-one
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6-amino-9-benzyl-2-(butylamino)-7H-purin-8-one
CID 9948674
6-Amino-2-(butylamino)-9-((6-methylpyridin-3-yl)methyl)-7,9-dihydro-8H-purin-8-one
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CID 10547608
4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-[(1S)-1-phenylethyl]piperidine-1-carboxamide
CID 10667331
N-benzhydryl-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide (CID 129139666) is N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide is CC(C)c1ccccc1-c1ncc2c(n1)n(CC1CCN(C(=O)NC3CC3)CC1)c(=O)n2C.
What is the InChIKey of N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide?
The InChIKey is SIRQAWGKQGZBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16(2)19-6-4-5-7-20(19)22-26-14-21-23(28-22)31(25(33)29(21)3)15-17-10-12-30(13-11-17)24(32)27-18-8-9-18/h4-7,14,16-18H,8-13,15H2,1-3H3,(H,27,32).
What are the key properties of N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide?
N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 129139666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).