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

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

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Related Compounds

Talotrexin
CID 130731
Purfalcamine
CID 24762166
{4-[9-(3-Fluoro-phenyl)-2-trans-(4-hydroxy-cyclohexylamino)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762177
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-
CID 360682
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
Deoxyaminopteroic Acid
CID 72441
{4-[2-trans-(4-Amino-cyclohexylamino)-9-(3-benzyloxy-phenyl)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762167
3-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762169
{4-[2-trans-(4-Amino-cyclohexylamino)-9-(4-tert-butyl-phenyl)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762172
{4-[2-(3-Morpholin-4-yl-propylamino)-9-phenyl-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762175
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
4-[5-(6-sulfanylidene-3H-purin-9-yl)pentanoylamino]benzoic acid
CID 3937364

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).