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

C30H34N8O3 — CID 24762170

IUPAC4-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid
SMILESNC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4ccc(C(=O)O)cc4)c3n2)CC1
InChIInChI=1S/C30H34N8O3/c31-21-8-12-23(13-9-21)34-30-35-26(33-22-10-4-19(5-11-22)28(39)37-16-2-1-3-17-37)25-27(36-30)38(18-32-25)24-14-6-20(7-15-24)29(40)41/h4-7,10-11,14-15,18,21,23H,1-3,8-9,12-13,16-17,31H2,(H,40,41)(H2,33,34,35,36)
InChIKeyGZNMYBJDBYQBKG-UHFFFAOYSA-N
MW554.66 g/mol
LogP4.57
Rot. Bonds7

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

4-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid (PubChem CID 24762170) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 4-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid
PubChem CID24762170
Molecular FormulaC30H34N8O3
Molecular Weight554.66 g/mol
Exact Mass554.28
IUPAC Name4-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid
SMILESNC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4ccc(C(=O)O)cc4)c3n2)CC1
InChIInChI=1S/C30H34N8O3/c31-21-8-12-23(13-9-21)34-30-35-26(33-22-10-4-19(5-11-22)28(39)37-16-2-1-3-17-37)25-27(36-30)38(18-32-25)24-14-6-20(7-15-24)29(40)41/h4-7,10-11,14-15,18,21,23H,1-3,8-9,12-13,16-17,31H2,(H,40,41)(H2,33,34,35,36)
InChIKeyGZNMYBJDBYQBKG-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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid?
The IUPAC name of 4-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid (CID 24762170) is 4-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid?
The canonical SMILES for 4-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid is NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4ccc(C(=O)O)cc4)c3n2)CC1.
What is the InChIKey of 4-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid?
The InChIKey is GZNMYBJDBYQBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c31-21-8-12-23(13-9-21)34-30-35-26(33-22-10-4-19(5-11-22)28(39)37-16-2-1-3-17-37)25-27(36-30)38(18-32-25)24-14-6-20(7-15-24)29(40)41/h4-7,10-11,14-15,18,21,23H,1-3,8-9,12-13,16-17,31H2,(H,40,41)(H2,33,34,35,36).
What are the key properties of 4-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid?
4-[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 4-[2-[(4-aminocyclohexyl)amino]-6-[4-(piperidine-1-carbonyl)anilino]purin-9-yl]benzoic acid is sourced from PubChem (CID 24762170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).