2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine

C29H36N8O — CID 73349047

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine
SMILESCOc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1
InChIInChI=1S/C29H36N8O/c1-38-25-9-5-4-8-23(25)24-15-10-19(16-31-24)17-32-27-26-28(37(18-33-26)22-6-2-3-7-22)36-29(35-27)34-21-13-11-20(30)12-14-21/h4-5,8-10,15-16,18,20-22H,2-3,6-7,11-14,17,30H2,1H3,(H2,32,34,35,36)
InChIKeyKNVALAXZMVAWCG-UHFFFAOYSA-N
MW512.66 g/mol
LogP5.31
Rot. Bonds8

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine (PubChem CID 73349047) has the molecular formula C29H36N8O and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine
PubChem CID73349047
Molecular FormulaC29H36N8O
Molecular Weight512.66 g/mol
Exact Mass512.30
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine
SMILESCOc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1
InChIInChI=1S/C29H36N8O/c1-38-25-9-5-4-8-23(25)24-15-10-19(16-31-24)17-32-27-26-28(37(18-33-26)22-6-2-3-7-22)36-29(35-27)34-21-13-11-20(30)12-14-21/h4-5,8-10,15-16,18,20-22H,2-3,6-7,11-14,17,30H2,1H3,(H2,32,34,35,36)
InChIKeyKNVALAXZMVAWCG-UHFFFAOYSA-N
XLogP5.31
TPSA115.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine (CID 73349047) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine is COc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine?
The InChIKey is KNVALAXZMVAWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O/c1-38-25-9-5-4-8-23(25)24-15-10-19(16-31-24)17-32-27-26-28(37(18-33-26)22-6-2-3-7-22)36-29(35-27)34-21-13-11-20(30)12-14-21/h4-5,8-10,15-16,18,20-22H,2-3,6-7,11-14,17,30H2,1H3,(H2,32,34,35,36).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine has a molecular weight of 512.66 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[[6-(2-methoxyphenyl)-3-pyridinyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 73349047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).