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

C28H38ClFN8 — CID 22896349

IUPAC2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NC3CCN(Cc4ccc(F)cc4Cl)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H38ClFN8/c29-24-15-19(30)6-5-18(24)16-37-13-11-22(12-14-37)33-26-25-27(38(17-32-25)23-3-1-2-4-23)36-28(35-26)34-21-9-7-20(31)8-10-21/h5-6,15,17,20-23H,1-4,7-14,16,31H2,(H2,33,34,35,36)
InChIKeyOOEYNAOJRBBYLG-UHFFFAOYSA-N
MW541.12 g/mol
LogP5.49
Rot. Bonds7

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

2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine (PubChem CID 22896349) has the molecular formula C28H38ClFN8 and a molecular weight of 541.12 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
PubChem CID22896349
Molecular FormulaC28H38ClFN8
Molecular Weight541.12 g/mol
Exact Mass540.29
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NC3CCN(Cc4ccc(F)cc4Cl)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H38ClFN8/c29-24-15-19(30)6-5-18(24)16-37-13-11-22(12-14-37)33-26-25-27(38(17-32-25)23-3-1-2-4-23)36-28(35-26)34-21-9-7-20(31)8-10-21/h5-6,15,17,20-23H,1-4,7-14,16,31H2,(H2,33,34,35,36)
InChIKeyOOEYNAOJRBBYLG-UHFFFAOYSA-N
XLogP5.49
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 ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-[4-[(2-chloro-4-fluorophenyl)methyl]piperidin-1-yl]-9-cyclopentylpurine-2,6-diamine
CID 18001859
2-N-(4-aminocyclohexyl)-6-N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 59072120
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-[(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-benzylpiperidin-4-yl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 22896358
6-N-(4-aminocyclohexyl)-9-cyclopentyl-2-N-[1-[3-(diethylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10128431
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-(4-ethoxybutyl)piperidin-4-yl]purine-2,6-diamine
CID 10195908
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(4-fluorophenyl)carbamate;dihydrochloride
CID 69023573
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10239878
2-N-(4-aminocyclohexyl)-6-N-[(4-chlorophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
CID 18473431

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine (CID 22896349) is 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine is NC1CCC(Nc2nc(NC3CCN(Cc4ccc(F)cc4Cl)CC3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine?
The InChIKey is OOEYNAOJRBBYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClFN8/c29-24-15-19(30)6-5-18(24)16-37-13-11-22(12-14-37)33-26-25-27(38(17-32-25)23-3-1-2-4-23)36-28(35-26)34-21-9-7-20(31)8-10-21/h5-6,15,17,20-23H,1-4,7-14,16,31H2,(H2,33,34,35,36).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine has a molecular weight of 541.12 g/mol, XLogP of 5.49, 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-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine is sourced from PubChem (CID 22896349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).