3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid

C28H33N7O2 — CID 21362586

IUPAC3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccc(C(=O)O)c4)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C28H33N7O2/c1-17(2)35-16-31-24-25(33-28(34-26(24)35)32-23-12-10-22(29)11-13-23)30-15-18-6-8-19(9-7-18)20-4-3-5-21(14-20)27(36)37/h3-9,14,16-17,22-23H,10-13,15,29H2,1-2H3,(H,36,37)(H2,30,32,33,34)
InChIKeyFVGVTQLJKJOQSJ-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.07
Rot. Bonds8

About 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid

3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid (PubChem CID 21362586) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
PubChem CID21362586
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccc(C(=O)O)c4)cc3)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C28H33N7O2/c1-17(2)35-16-31-24-25(33-28(34-26(24)35)32-23-12-10-22(29)11-13-23)30-15-18-6-8-19(9-7-18)20-4-3-5-21(14-20)27(36)37/h3-9,14,16-17,22-23H,10-13,15,29H2,1-2H3,(H,36,37)(H2,30,32,33,34)
InChIKeyFVGVTQLJKJOQSJ-UHFFFAOYSA-N
XLogP5.07
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]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-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid (CID 21362586) is 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid is CC(C)n1cnc2c(NCc3ccc(-c4cccc(C(=O)O)c4)cc3)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid?
The InChIKey is FVGVTQLJKJOQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-17(2)35-16-31-24-25(33-28(34-26(24)35)32-23-12-10-22(29)11-13-23)30-15-18-6-8-19(9-7-18)20-4-3-5-21(14-20)27(36)37/h3-9,14,16-17,22-23H,10-13,15,29H2,1-2H3,(H,36,37)(H2,30,32,33,34).
What are the key properties of 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid?
3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid has a molecular weight of 499.62 g/mol, XLogP of 5.07, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 21362586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).