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

C29H35N7 — CID 10277583

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H35N7/c30-23-14-16-24(17-15-23)33-29-34-27(26-28(35-29)36(19-32-26)25-8-4-5-9-25)31-18-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h1-3,6-7,10-13,19,23-25H,4-5,8-9,14-18,30H2,(H2,31,33,34,35)
InChIKeyDMMKWSKGQPTHGZ-UHFFFAOYSA-N
MW481.65 g/mol
LogP5.90
Rot. Bonds7

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

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine (PubChem CID 10277583) has the molecular formula C29H35N7 and a molecular weight of 481.65 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine
PubChem CID10277583
Molecular FormulaC29H35N7
Molecular Weight481.65 g/mol
Exact Mass481.30
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H35N7/c30-23-14-16-24(17-15-23)33-29-34-27(26-28(35-29)36(19-32-26)25-8-4-5-9-25)31-18-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h1-3,6-7,10-13,19,23-25H,4-5,8-9,14-18,30H2,(H2,31,33,34,35)
InChIKeyDMMKWSKGQPTHGZ-UHFFFAOYSA-N
XLogP5.90
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine (CID 10277583) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine is NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine?
The InChIKey is DMMKWSKGQPTHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7/c30-23-14-16-24(17-15-23)33-29-34-27(26-28(35-29)36(19-32-26)25-8-4-5-9-25)31-18-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h1-3,6-7,10-13,19,23-25H,4-5,8-9,14-18,30H2,(H2,31,33,34,35).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine has a molecular weight of 481.65 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-phenylphenyl)methyl]purine-2,6-diamine is sourced from PubChem (CID 10277583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).