2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine

C25H31N9 — CID 21362603

IUPAC2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)nc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C25H31N9/c1-16(2)34-15-30-22-23(32-25(33-24(22)34)31-19-9-7-18(26)8-10-19)29-14-17-6-11-21(28-13-17)20-5-3-4-12-27-20/h3-6,11-13,15-16,18-19H,7-10,14,26H2,1-2H3,(H2,29,31,32,33)
InChIKeyWRKQTFCCJAMNGR-UHFFFAOYSA-N
MW457.59 g/mol
LogP4.16
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine (PubChem CID 21362603) has the molecular formula C25H31N9 and a molecular weight of 457.59 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine
PubChem CID21362603
Molecular FormulaC25H31N9
Molecular Weight457.59 g/mol
Exact Mass457.27
IUPAC Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)nc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C25H31N9/c1-16(2)34-15-30-22-23(32-25(33-24(22)34)31-19-9-7-18(26)8-10-19)29-14-17-6-11-21(28-13-17)20-5-3-4-12-27-20/h3-6,11-13,15-16,18-19H,7-10,14,26H2,1-2H3,(H2,29,31,32,33)
InChIKeyWRKQTFCCJAMNGR-UHFFFAOYSA-N
XLogP4.16
TPSA119.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine (CID 21362603) is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)nc3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine?
The InChIKey is WRKQTFCCJAMNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9/c1-16(2)34-15-30-22-23(32-25(33-24(22)34)31-19-9-7-18(26)8-10-19)29-14-17-6-11-21(28-13-17)20-5-3-4-12-27-20/h3-6,11-13,15-16,18-19H,7-10,14,26H2,1-2H3,(H2,29,31,32,33).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine has a molecular weight of 457.59 g/mol, XLogP of 4.16, 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-propan-2-yl-6-N-[(6-pyridin-2-yl-3-pyridinyl)methyl]purine-2,6-diamine is sourced from PubChem (CID 21362603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).