2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine

C23H30ClN7 — CID 18473431

IUPAC2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(Cl)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C23H30ClN7/c24-16-7-5-15(6-8-16)13-26-21-20-22(31(14-27-20)19-3-1-2-4-19)30-23(29-21)28-18-11-9-17(25)10-12-18/h5-8,14,17-19H,1-4,9-13,25H2,(H2,26,28,29,30)
InChIKeyVENIFOMWOOLMHF-UHFFFAOYSA-N
MW440.00 g/mol
LogP4.89
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine (PubChem CID 18473431) has the molecular formula C23H30ClN7 and a molecular weight of 440.00 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
PubChem CID18473431
Molecular FormulaC23H30ClN7
Molecular Weight440.00 g/mol
Exact Mass439.23
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(Cl)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C23H30ClN7/c24-16-7-5-15(6-8-16)13-26-21-20-22(31(14-27-20)19-3-1-2-4-19)30-23(29-21)28-18-11-9-17(25)10-12-18/h5-8,14,17-19H,1-4,9-13,25H2,(H2,26,28,29,30)
InChIKeyVENIFOMWOOLMHF-UHFFFAOYSA-N
XLogP4.89
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.00
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 71817797
3-[[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]methyl]benzamide;dihydrochloride
CID 18457555
2-N-(4-aminocyclohexyl)-6-N-[(1-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358
2-N-[(1R,3S)-4-amino-3-fluorocyclohexyl]-6-N-benzyl-9-cyclopentylpurine-2,6-diamine
CID 69348559
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-(oxolan-3-yl)purine-2,6-diamine;dihydrochloride
CID 18457591
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride
CID 18473399
4-[[9-cyclopentyl-6-[(4-pyrazol-1-ylphenyl)methylamino]purin-2-yl]amino]cyclohexan-1-ol
CID 90332835
4-N-[9-cyclopentyl-6-[2-(2-phenylethyl)hydrazinyl]purin-2-yl]cyclohexane-1,4-diamine
CID 18473325
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(cyclopropylmethyl)piperidin-4-yl]purine-2,6-diamine
CID 22896340
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896351
2-N-(4-aminocyclohexyl)-6-N-benzyl-9-propylpurine-2,6-diamine
CID 18473319

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine (CID 18473431) is 2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine is NC1CCC(Nc2nc(NCc3ccc(Cl)cc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine?
The InChIKey is VENIFOMWOOLMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7/c24-16-7-5-15(6-8-16)13-26-21-20-22(31(14-27-20)19-3-1-2-4-19)30-23(29-21)28-18-11-9-17(25)10-12-18/h5-8,14,17-19H,1-4,9-13,25H2,(H2,26,28,29,30).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine has a molecular weight of 440.00 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine is sourced from PubChem (CID 18473431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).