2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine

C27H33N7S — CID 71817644

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(-c4cccs4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C27H33N7S/c28-20-11-13-21(14-12-20)31-27-32-25(24-26(33-27)34(17-30-24)22-4-1-2-5-22)29-16-18-7-9-19(10-8-18)23-6-3-15-35-23/h3,6-10,15,17,20-22H,1-2,4-5,11-14,16,28H2,(H2,29,31,32,33)
InChIKeyNCKODOSTJWTTSD-UHFFFAOYSA-N
MW487.68 g/mol
LogP5.96
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine (PubChem CID 71817644) has the molecular formula C27H33N7S and a molecular weight of 487.68 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine
PubChem CID71817644
Molecular FormulaC27H33N7S
Molecular Weight487.68 g/mol
Exact Mass487.25
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(-c4cccs4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C27H33N7S/c28-20-11-13-21(14-12-20)31-27-32-25(24-26(33-27)34(17-30-24)22-4-1-2-5-22)29-16-18-7-9-19(10-8-18)23-6-3-15-35-23/h3,6-10,15,17,20-22H,1-2,4-5,11-14,16,28H2,(H2,29,31,32,33)
InChIKeyNCKODOSTJWTTSD-UHFFFAOYSA-N
XLogP5.96
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.68
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine (CID 71817644) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine is NC1CCC(Nc2nc(NCc3ccc(-c4cccs4)cc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine?
The InChIKey is NCKODOSTJWTTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7S/c28-20-11-13-21(14-12-20)31-27-32-25(24-26(33-27)34(17-30-24)22-4-1-2-5-22)29-16-18-7-9-19(10-8-18)23-6-3-15-35-23/h3,6-10,15,17,20-22H,1-2,4-5,11-14,16,28H2,(H2,29,31,32,33).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine has a molecular weight of 487.68 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-thiophen-2-ylphenyl)methyl]purine-2,6-diamine is sourced from PubChem (CID 71817644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).