2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine

C27H33N7O — CID 73355078

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C27H33N7O/c28-21-9-11-22(12-10-21)31-27-32-25(24-26(33-27)34(17-30-24)23-3-1-2-4-23)29-15-18-5-7-19(8-6-18)20-13-14-35-16-20/h5-8,13-14,16-17,21-23H,1-4,9-12,15,28H2,(H2,29,31,32,33)
InChIKeyZAOBNIFNPZSGLG-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.50
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine (PubChem CID 73355078) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine
PubChem CID73355078
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C27H33N7O/c28-21-9-11-22(12-10-21)31-27-32-25(24-26(33-27)34(17-30-24)23-3-1-2-4-23)29-15-18-5-7-19(8-6-18)20-13-14-35-16-20/h5-8,13-14,16-17,21-23H,1-4,9-12,15,28H2,(H2,29,31,32,33)
InChIKeyZAOBNIFNPZSGLG-UHFFFAOYSA-N
XLogP5.50
TPSA106.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.50
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-(furan-3-yl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine (CID 73355078) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine is NC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is ZAOBNIFNPZSGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c28-21-9-11-22(12-10-21)31-27-32-25(24-26(33-27)34(17-30-24)23-3-1-2-4-23)29-15-18-5-7-19(8-6-18)20-13-14-35-16-20/h5-8,13-14,16-17,21-23H,1-4,9-12,15,28H2,(H2,29,31,32,33).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 471.61 g/mol, XLogP of 5.50, 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-(furan-3-yl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 73355078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).