4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid

C27H30N6O2 — CID 118590011

IUPAC4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid
SMILESCC(N)Cc1nc(NCc2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C27H30N6O2/c1-17(28)14-23-31-25(24-26(32-23)33(16-30-24)22-4-2-3-5-22)29-15-18-6-8-19(9-7-18)20-10-12-21(13-11-20)27(34)35/h6-13,16-17,22H,2-5,14-15,28H2,1H3,(H,34,35)(H,29,31,32)
InChIKeyMLHCUPCCPQIFNP-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.81
Rot. Bonds8

About 4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid

4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid (PubChem CID 118590011) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid
PubChem CID118590011
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid
SMILESCC(N)Cc1nc(NCc2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C27H30N6O2/c1-17(28)14-23-31-25(24-26(32-23)33(16-30-24)22-4-2-3-5-22)29-15-18-6-8-19(9-7-18)20-10-12-21(13-11-20)27(34)35/h6-13,16-17,22H,2-5,14-15,28H2,1H3,(H,34,35)(H,29,31,32)
InChIKeyMLHCUPCCPQIFNP-UHFFFAOYSA-N
XLogP4.81
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240
9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine
CID 141410278
4-[[9-cyclopentyl-6-[[4-(furan-3-yl)phenyl]methylamino]purin-2-yl]amino]-2-methylbutan-2-ol
CID 90332900
N-benzyl-9-cyclopentyl-2-iodopurin-6-amine
CID 6538908
3-[[6-[[4-(2-aminophenyl)phenyl]methylamino]-9-cyclopentylpurin-2-yl]amino]pentan-2-ol
CID 90332676
2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
9-cyclopentyl-N-[[4-(furan-3-yl)phenyl]methyl]-2-morpholin-4-ylpurin-6-amine
CID 90333026
6-(benzylamino)-9-cyclopentylpurine-2-carbonitrile
CID 24778185
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
1-[[9-cyclopentyl-6-[(6-thiophen-3-yl-3-pyridinyl)methylamino]purin-2-yl]amino]-2-methylpropan-2-ol
CID 90332593
2-N-(3-aminopropyl)-9-cyclopentyl-6-N-[[4-(furan-3-yl)phenyl]methyl]purine-2,6-diamine
CID 154441598

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid (CID 118590011) is 4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid is CC(N)Cc1nc(NCc2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid?
The InChIKey is MLHCUPCCPQIFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-17(28)14-23-31-25(24-26(32-23)33(16-30-24)22-4-2-3-5-22)29-15-18-6-8-19(9-7-18)20-10-12-21(13-11-20)27(34)35/h6-13,16-17,22H,2-5,14-15,28H2,1H3,(H,34,35)(H,29,31,32).
What are the key properties of 4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid?
4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid has a molecular weight of 470.58 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-(2-aminopropyl)-9-cyclopentylpurin-6-yl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 118590011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).