2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine

C26H32N8 — CID 10115260

IUPAC2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-12-10-20(27)11-13-21)29-15-18-6-8-19(9-7-18)22-5-3-4-14-28-22/h3-9,14,16-17,20-21H,10-13,15,27H2,1-2H3,(H2,29,31,32,33)
InChIKeyBPFHXLYKZFEZRE-UHFFFAOYSA-N
MW456.60 g/mol
LogP4.76
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine (PubChem CID 10115260) has the molecular formula C26H32N8 and a molecular weight of 456.60 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine
PubChem CID10115260
Molecular FormulaC26H32N8
Molecular Weight456.60 g/mol
Exact Mass456.27
IUPAC Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-12-10-20(27)11-13-21)29-15-18-6-8-19(9-7-18)22-5-3-4-14-28-22/h3-9,14,16-17,20-21H,10-13,15,27H2,1-2H3,(H2,29,31,32,33)
InChIKeyBPFHXLYKZFEZRE-UHFFFAOYSA-N
XLogP4.76
TPSA106.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 54.76
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-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine (CID 10115260) is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine?
The InChIKey is BPFHXLYKZFEZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-12-10-20(27)11-13-21)29-15-18-6-8-19(9-7-18)22-5-3-4-14-28-22/h3-9,14,16-17,20-21H,10-13,15,27H2,1-2H3,(H2,29,31,32,33).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine has a molecular weight of 456.60 g/mol, XLogP of 4.76, 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-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine is sourced from PubChem (CID 10115260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).