2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine

C28H38ClFN8 — CID 18001859

IUPAC2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NN3CCC(Cc4ccc(F)cc4Cl)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H38ClFN8/c29-24-16-20(30)6-5-19(24)15-18-11-13-37(14-12-18)36-26-25-27(38(17-32-25)23-3-1-2-4-23)35-28(34-26)33-22-9-7-21(31)8-10-22/h5-6,16-18,21-23H,1-4,7-15,31H2,(H2,33,34,35,36)
InChIKeyQZCMODQXJCCUSO-UHFFFAOYSA-N
MW541.12 g/mol
LogP5.70
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine (PubChem CID 18001859) has the molecular formula C28H38ClFN8 and a molecular weight of 541.12 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
PubChem CID18001859
Molecular FormulaC28H38ClFN8
Molecular Weight541.12 g/mol
Exact Mass540.29
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NN3CCC(Cc4ccc(F)cc4Cl)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H38ClFN8/c29-24-16-20(30)6-5-19(24)15-18-11-13-37(14-12-18)36-26-25-27(38(17-32-25)23-3-1-2-4-23)35-28(34-26)33-22-9-7-21(31)8-10-22/h5-6,16-18,21-23H,1-4,7-15,31H2,(H2,33,34,35,36)
InChIKeyQZCMODQXJCCUSO-UHFFFAOYSA-N
XLogP5.70
TPSA96.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.12
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine;hexahydrochloride
CID 173291317
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18001755
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896349
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methylphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18001664
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]purine-2,6-diamine
CID 18002070
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]purine-2,6-diamine;trihydrochloride
CID 18002096
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896351
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(6-phenylmethoxyhexyl)piperidin-1-yl]purine-2,6-diamine
CID 18002188
2-N-(4-aminocyclohexyl)-6-N-[4-(1-butoxypropyl)piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
CID 18002178
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431
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-(4-benzylpiperidin-1-yl)-9-cyclopent-2-en-1-ylpurine-2,6-diamine
CID 22563881

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine (CID 18001859) is 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine is NC1CCC(Nc2nc(NN3CCC(Cc4ccc(F)cc4Cl)CC3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine?
The InChIKey is QZCMODQXJCCUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClFN8/c29-24-16-20(30)6-5-19(24)15-18-11-13-37(14-12-18)36-26-25-27(38(17-32-25)23-3-1-2-4-23)35-28(34-26)33-22-9-7-21(31)8-10-22/h5-6,16-18,21-23H,1-4,7-15,31H2,(H2,33,34,35,36).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine has a molecular weight of 541.12 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine is sourced from PubChem (CID 18001859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).