3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid

C30H34N8O3 — CID 24762169

IUPAC3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid
SMILESNC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(C(=O)O)c4)c3n2)CC1
InChIInChI=1S/C30H34N8O3/c31-21-9-13-23(14-10-21)34-30-35-26(33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37)25-27(36-30)38(18-32-25)24-6-4-5-20(17-24)29(40)41/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H,40,41)(H2,33,34,35,36)
InChIKeyBHXXSHMBKTZRLV-UHFFFAOYSA-N
MW554.66 g/mol
LogP4.57
Rot. Bonds7

About 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid

3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid (PubChem CID 24762169) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid
PubChem CID24762169
Molecular FormulaC30H34N8O3
Molecular Weight554.66 g/mol
Exact Mass554.28
IUPAC Name3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid
SMILESNC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(C(=O)O)c4)c3n2)CC1
InChIInChI=1S/C30H34N8O3/c31-21-9-13-23(14-10-21)34-30-35-26(33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37)25-27(36-30)38(18-32-25)24-6-4-5-20(17-24)29(40)41/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H,40,41)(H2,33,34,35,36)
InChIKeyBHXXSHMBKTZRLV-UHFFFAOYSA-N
XLogP4.57
TPSA151.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid 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 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid?
The IUPAC name of 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid (CID 24762169) is 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid?
The canonical SMILES for 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid is NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(C(=O)O)c4)c3n2)CC1.
What is the InChIKey of 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid?
The InChIKey is BHXXSHMBKTZRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c31-21-9-13-23(14-10-21)34-30-35-26(33-22-11-7-19(8-12-22)28(39)37-15-2-1-3-16-37)25-27(36-30)38(18-32-25)24-6-4-5-20(17-24)29(40)41/h4-8,11-12,17-18,21,23H,1-3,9-10,13-16,31H2,(H,40,41)(H2,33,34,35,36).
What are the key properties of 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid?
3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid has a molecular weight of 554.66 g/mol, XLogP of 4.57, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid is sourced from PubChem (CID 24762169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).