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

C29H38N8O3 — CID 22563796

IUPAC4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid
SMILESNC1CCC(Nc2nc(NC3CCN(C(=O)c4ccc(C(=O)O)cc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H38N8O3/c30-20-9-11-21(12-10-20)33-29-34-25(24-26(35-29)37(17-31-24)23-3-1-2-4-23)32-22-13-15-36(16-14-22)27(38)18-5-7-19(8-6-18)28(39)40/h5-8,17,20-23H,1-4,9-16,30H2,(H,39,40)(H2,32,33,34,35)
InChIKeyWOECJZNXGLFAJD-UHFFFAOYSA-N
MW546.68 g/mol
LogP4.04
Rot. Bonds7

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

4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid (PubChem CID 22563796) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid
PubChem CID22563796
Molecular FormulaC29H38N8O3
Molecular Weight546.68 g/mol
Exact Mass546.31
IUPAC Name4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid
SMILESNC1CCC(Nc2nc(NC3CCN(C(=O)c4ccc(C(=O)O)cc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H38N8O3/c30-20-9-11-21(12-10-20)33-29-34-25(24-26(35-29)37(17-31-24)23-3-1-2-4-23)32-22-13-15-36(16-14-22)27(38)18-5-7-19(8-6-18)28(39)40/h5-8,17,20-23H,1-4,9-16,30H2,(H,39,40)(H2,32,33,34,35)
InChIKeyWOECJZNXGLFAJD-UHFFFAOYSA-N
XLogP4.04
TPSA151.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

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)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762170
3-[4-[[[2-[(4-Aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
CID 21362586
N-[6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]purin-2-yl]-4-[(dimethylamino)methyl]benzamide
CID 142588368
US10087188, Example 26
CID 121455605
US10087188, Example 23
CID 121455635
4-[[2-Chloranyl-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 163215940
Methyl 4-[[6-(3-aminoanilino)purin-9-yl]methyl]benzoate
CID 44570257
4-(3-Cyclopentylimidazo[4,5-b]pyridin-2-yl)benzoic acid
CID 118723475
4-[6-[4-(4-Methylpiperazine-1-carbonyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]benzoic acid
CID 145972396
3-[(3R,4S)-3-(6-aminopurin-9-yl)-4-hydroxypentyl]-N-cyclopentylbenzamide
CID 145977323
N-(2-aminophenyl)-4-[[(6-anilino-9-cyclopentylpurin-2-yl)amino]methoxymethyl]benzamide
CID 162676634

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid (CID 22563796) is 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid is NC1CCC(Nc2nc(NC3CCN(C(=O)c4ccc(C(=O)O)cc4)CC3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid?
The InChIKey is WOECJZNXGLFAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3/c30-20-9-11-21(12-10-20)33-29-34-25(24-26(35-29)37(17-31-24)23-3-1-2-4-23)32-22-13-15-36(16-14-22)27(38)18-5-7-19(8-6-18)28(39)40/h5-8,17,20-23H,1-4,9-16,30H2,(H,39,40)(H2,32,33,34,35).
What are the key properties of 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid?
4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid has a molecular weight of 546.68 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 22563796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).