9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine

C29H36N8O — CID 117084703

IUPAC9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
SMILESCOc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3C2CCCCC2)cc1
InChIInChI=1S/C29H36N8O/c1-38-24-12-10-22(11-13-24)14-16-31-27-26-28(37(21-32-26)23-7-3-2-4-8-23)34-29(33-27)36-19-17-35(18-20-36)25-9-5-6-15-30-25/h5-6,9-13,15,21,23H,2-4,7-8,14,16-20H2,1H3,(H,31,33,34)
InChIKeyNDELZLOZHAKQRH-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.72
Rot. Bonds8

About 9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine

9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine (PubChem CID 117084703) has the molecular formula C29H36N8O and a molecular weight of 512.66 g/mol. Its IUPAC name is 9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine.

Molecular Properties

Compound Name9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
PubChem CID117084703
Molecular FormulaC29H36N8O
Molecular Weight512.66 g/mol
Exact Mass512.30
IUPAC Name9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
SMILESCOc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3C2CCCCC2)cc1
InChIInChI=1S/C29H36N8O/c1-38-24-12-10-22(11-13-24)14-16-31-27-26-28(37(21-32-26)23-7-3-2-4-8-23)34-29(33-27)36-19-17-35(18-20-36)25-9-5-6-15-30-25/h5-6,9-13,15,21,23H,2-4,7-8,14,16-20H2,1H3,(H,31,33,34)
InChIKeyNDELZLOZHAKQRH-UHFFFAOYSA-N
XLogP4.72
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The IUPAC name of 9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine (CID 117084703) is 9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine.
What is the SMILES notation for 9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The canonical SMILES for 9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine is COc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3C2CCCCC2)cc1.
What is the InChIKey of 9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
The InChIKey is NDELZLOZHAKQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O/c1-38-24-12-10-22(11-13-24)14-16-31-27-26-28(37(21-32-26)23-7-3-2-4-8-23)34-29(33-27)36-19-17-35(18-20-36)25-9-5-6-15-30-25/h5-6,9-13,15,21,23H,2-4,7-8,14,16-20H2,1H3,(H,31,33,34).
What are the key properties of 9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine?
9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine has a molecular weight of 512.66 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine is sourced from PubChem (CID 117084703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).