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

C28H34N8O — CID 155545834

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine
SMILESCOc1ccccc1-c1ccc(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1
InChIInChI=1S/C28H34N8O/c1-37-24-9-5-4-8-22(24)23-15-14-20(16-30-23)32-26-25-27(36(17-31-25)21-6-2-3-7-21)35-28(34-26)33-19-12-10-18(29)11-13-19/h4-5,8-9,14-19,21H,2-3,6-7,10-13,29H2,1H3,(H2,32,33,34,35)
InChIKeyIFIVGTKFSDSSPZ-UHFFFAOYSA-N
MW498.64 g/mol
LogP5.44
Rot. Bonds7

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

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine (PubChem CID 155545834) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine
PubChem CID155545834
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine
SMILESCOc1ccccc1-c1ccc(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1
InChIInChI=1S/C28H34N8O/c1-37-24-9-5-4-8-22(24)23-15-14-20(16-30-23)32-26-25-27(36(17-31-25)21-6-2-3-7-21)35-28(34-26)33-19-12-10-18(29)11-13-19/h4-5,8-9,14-19,21H,2-3,6-7,10-13,29H2,1H3,(H2,32,33,34,35)
InChIKeyIFIVGTKFSDSSPZ-UHFFFAOYSA-N
XLogP5.44
TPSA115.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 55.44
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]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine (CID 155545834) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine is COc1ccccc1-c1ccc(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cn1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine?
The InChIKey is IFIVGTKFSDSSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-37-24-9-5-4-8-22(24)23-15-14-20(16-30-23)32-26-25-27(36(17-31-25)21-6-2-3-7-21)35-28(34-26)33-19-12-10-18(29)11-13-19/h4-5,8-9,14-19,21H,2-3,6-7,10-13,29H2,1H3,(H2,32,33,34,35).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine has a molecular weight of 498.64 g/mol, XLogP of 5.44, 7 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]purine-2,6-diamine is sourced from PubChem (CID 155545834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).