2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide

C21H33N7O2 — CID 178100178

IUPAC2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide
SMILESCCCCNc1ncc2c(n1)n(C1CCN(CC(N)=O)CC1)c(=O)n2C1CCCC1
InChIInChI=1S/C21H33N7O2/c1-2-3-10-23-20-24-13-17-19(25-20)28(21(30)27(17)15-6-4-5-7-15)16-8-11-26(12-9-16)14-18(22)29/h13,15-16H,2-12,14H2,1H3,(H2,22,29)(H,23,24,25)
InChIKeyTYXXDPZETDLZCG-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.04
Rot. Bonds8

About 2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide

2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide (PubChem CID 178100178) has the molecular formula C21H33N7O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide
PubChem CID178100178
Molecular FormulaC21H33N7O2
Molecular Weight415.54 g/mol
Exact Mass415.27
IUPAC Name2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide
SMILESCCCCNc1ncc2c(n1)n(C1CCN(CC(N)=O)CC1)c(=O)n2C1CCCC1
InChIInChI=1S/C21H33N7O2/c1-2-3-10-23-20-24-13-17-19(25-20)28(21(30)27(17)15-6-4-5-7-15)16-8-11-26(12-9-16)14-18(22)29/h13,15-16H,2-12,14H2,1H3,(H2,22,29)(H,23,24,25)
InChIKeyTYXXDPZETDLZCG-UHFFFAOYSA-N
XLogP2.04
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(butylamino)-7-cyclopentyl-9-[(3-methoxyphenyl)methyl]purin-8-one
CID 178100225
7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
CID 178099985
3-(butylamino)-8-chloro-5-cyclohexylpyrimido[4,5-c]isoquinolin-6-one
CID 145439602
5-bromo-N-butyl-7-cyclohexylpyrrolo[2,3-d]pyrimidin-2-amine
CID 148972465
8-cyclohexyl-2-(3-piperidin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
CID 18375238
ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 68583351
ethyl 8-cyclohexyl-2-[3-(4-methylpiperazin-1-yl)propylamino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 68584492
2-[[5-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818221
8-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(butylamino)-5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
CID 134163839
8-cyclopentyl-2-hydrazinyl-5-methylpteridine-6,7-dione
CID 154640809
9-cyclopentyl-7-cyclopropyl-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]purin-8-one
CID 177341136
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 67159686

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide (CID 178100178) is 2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide is CCCCNc1ncc2c(n1)n(C1CCN(CC(N)=O)CC1)c(=O)n2C1CCCC1.
What is the InChIKey of 2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide?
The InChIKey is TYXXDPZETDLZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2/c1-2-3-10-23-20-24-13-17-19(25-20)28(21(30)27(17)15-6-4-5-7-15)16-8-11-26(12-9-16)14-18(22)29/h13,15-16H,2-12,14H2,1H3,(H2,22,29)(H,23,24,25).
What are the key properties of 2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide?
2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide has a molecular weight of 415.54 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(butylamino)-7-cyclopentyl-8-oxopurin-9-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 178100178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).