6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine

C33H50N8O — CID 10153104

IUPAC6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(NC3CCN(CCCCOCCc4ccccc4)CC3)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C33H50N8O/c34-26-12-14-27(15-13-26)36-31-30-32(41(24-35-30)29-10-4-5-11-29)39-33(38-31)37-28-16-20-40(21-17-28)19-6-7-22-42-23-18-25-8-2-1-3-9-25/h1-3,8-9,24,26-29H,4-7,10-23,34H2,(H2,36,37,38,39)
InChIKeyMIFQWLGUFGTJSR-UHFFFAOYSA-N
MW574.82 g/mol
LogP5.54
Rot. Bonds13

About 6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine

6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine (PubChem CID 10153104) has the molecular formula C33H50N8O and a molecular weight of 574.82 g/mol. Its IUPAC name is 6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine
PubChem CID10153104
Molecular FormulaC33H50N8O
Molecular Weight574.82 g/mol
Exact Mass574.41
IUPAC Name6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(NC3CCN(CCCCOCCc4ccccc4)CC3)nc3c2ncn3C2CCCC2)CC1
InChIInChI=1S/C33H50N8O/c34-26-12-14-27(15-13-26)36-31-30-32(41(24-35-30)29-10-4-5-11-29)39-33(38-31)37-28-16-20-40(21-17-28)19-6-7-22-42-23-18-25-8-2-1-3-9-25/h1-3,8-9,24,26-29H,4-7,10-23,34H2,(H2,36,37,38,39)
InChIKeyMIFQWLGUFGTJSR-UHFFFAOYSA-N
XLogP5.54
TPSA106.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.82
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine
CID 10195908
6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[3-(diethylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10128431
4-N-[9-cyclopentyl-6-[2-(2-phenylethyl)hydrazinyl]purin-2-yl]cyclohexane-1,4-diamine
CID 18473325
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(cyclopropylmethyl)piperidin-4-yl]purine-2,6-diamine
CID 22896340
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10239878
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine
CID 18002188
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896351
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-phenylbutan-1-one
CID 10282549
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride
CID 22563806
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] butyl carbonate
CID 69020294
tert-butyl N-[4-[[6-[(1-benzylpiperidin-4-yl)amino]-9-cyclopentylpurin-2-yl]amino]cyclohexyl]carbamate
CID 69019914

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine?
The IUPAC name of 6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine (CID 10153104) is 6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine.
What is the SMILES notation for 6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine?
The canonical SMILES for 6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine is NC1CCC(Nc2nc(NC3CCN(CCCCOCCc4ccccc4)CC3)nc3c2ncn3C2CCCC2)CC1.
What is the InChIKey of 6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine?
The InChIKey is MIFQWLGUFGTJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N8O/c34-26-12-14-27(15-13-26)36-31-30-32(41(24-35-30)29-10-4-5-11-29)39-33(38-31)37-28-16-20-40(21-17-28)19-6-7-22-42-23-18-25-8-2-1-3-9-25/h1-3,8-9,24,26-29H,4-7,10-23,34H2,(H2,36,37,38,39).
What are the key properties of 6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine?
6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine has a molecular weight of 574.82 g/mol, XLogP of 5.54, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[4-(2-phenylethoxy)butyl]piperidin-4-yl]purine-2,6-diamine is sourced from PubChem (CID 10153104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).