[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone

C28H36Cl2N8O — CID 10144623

IUPAC[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESNC1CCC(Nc2nc(NC3CCCCN3C(=O)c3ccc(Cl)c(Cl)c3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H36Cl2N8O/c29-21-13-8-17(15-22(21)30)27(39)37-14-4-3-7-23(37)34-25-24-26(38(16-32-24)20-5-1-2-6-20)36-28(35-25)33-19-11-9-18(31)10-12-19/h8,13,15-16,18-20,23H,1-7,9-12,14,31H2,(H2,33,34,35,36)
InChIKeyKIOMFZXYFKUZME-UHFFFAOYSA-N
MW571.56 g/mol
LogP5.99
Rot. Bonds6

About [2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone

[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 10144623) has the molecular formula C28H36Cl2N8O and a molecular weight of 571.56 g/mol. Its IUPAC name is [2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone
PubChem CID10144623
Molecular FormulaC28H36Cl2N8O
Molecular Weight571.56 g/mol
Exact Mass570.24
IUPAC Name[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESNC1CCC(Nc2nc(NC3CCCCN3C(=O)c3ccc(Cl)c(Cl)c3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C28H36Cl2N8O/c29-21-13-8-17(15-22(21)30)27(39)37-14-4-3-7-23(37)34-25-24-26(38(16-32-24)20-5-1-2-6-20)36-28(35-25)33-19-11-9-18(31)10-12-19/h8,13,15-16,18-20,23H,1-7,9-12,14,31H2,(H2,33,34,35,36)
InChIKeyKIOMFZXYFKUZME-UHFFFAOYSA-N
XLogP5.99
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10121839
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 10187811
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896351
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-propan-2-ylpiperidine-1-carboxamide;dihydrochloride
CID 69022365
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(2,4-dichlorophenyl)carbamate;dihydrochloride
CID 69023105
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(2-bromophenyl)methanone
CID 22563821
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] N-(3,5-dichlorophenyl)carbamate;dihydrochloride
CID 69021225
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-methylbut-2-en-1-one;dihydrochloride
CID 10166237
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 69021040
2-N-(4-aminocyclohexyl)-6-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-9-cyclopentylpurine-2,6-diamine
CID 22896349
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] 2-methylpropyl carbonate;dihydrochloride
CID 69020847
(4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride
CID 10304982

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone (CID 10144623) is [2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone is NC1CCC(Nc2nc(NC3CCCCN3C(=O)c3ccc(Cl)c(Cl)c3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of [2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is KIOMFZXYFKUZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N8O/c29-21-13-8-17(15-22(21)30)27(39)37-14-4-3-7-23(37)34-25-24-26(38(16-32-24)20-5-1-2-6-20)36-28(35-25)33-19-11-9-18(31)10-12-19/h8,13,15-16,18-20,23H,1-7,9-12,14,31H2,(H2,33,34,35,36).
What are the key properties of [2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone?
[2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 571.56 g/mol, XLogP of 5.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 10144623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).