1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride

C26H44Cl2N8O — CID 10144125

IUPAC1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride
SMILESCCCCC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C26H42N8O.2ClH/c1-2-3-8-22(35)33-15-13-20(14-16-33)29-24-23-25(34(17-28-23)21-6-4-5-7-21)32-26(31-24)30-19-11-9-18(27)10-12-19;;/h17-21H,2-16,27H2,1H3,(H2,29,30,31,32);2*1H
InChIKeyHIMDJJZYVSFBQP-UHFFFAOYSA-N
MW555.60 g/mol
LogP5.06
Rot. Bonds8

About 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride

1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride (PubChem CID 10144125) has the molecular formula C26H44Cl2N8O and a molecular weight of 555.60 g/mol. Its IUPAC name is 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride
PubChem CID10144125
Molecular FormulaC26H44Cl2N8O
Molecular Weight555.60 g/mol
Exact Mass554.30
IUPAC Name1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride
SMILESCCCCC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C26H42N8O.2ClH/c1-2-3-8-22(35)33-15-13-20(14-16-33)29-24-23-25(34(17-28-23)21-6-4-5-7-21)32-26(31-24)30-19-11-9-18(27)10-12-19;;/h17-21H,2-16,27H2,1H3,(H2,29,30,31,32);2*1H
InChIKeyHIMDJJZYVSFBQP-UHFFFAOYSA-N
XLogP5.06
TPSA113.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one
CID 10144126
ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate
CID 10121127
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-pentylpiperidine-1-carboxamide
CID 69020100
4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 69021040
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-propan-2-ylpiperidine-1-carboxamide;dihydrochloride
CID 69022365
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]but-2-en-1-one;dihydrochloride
CID 69019122
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl] butyl carbonate
CID 69020294
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-phenylbutan-1-one
CID 10282549
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-hexylpurine-2,6-diamine;dihydrochloride
CID 18473399
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[1-[3-(dibutylamino)propyl]piperidin-4-yl]purine-2,6-diamine
CID 10239878
(4-methylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride
CID 69021840

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride?
The IUPAC name of 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride (CID 10144125) is 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride is CCCCC(=O)N1CCC(Nc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride?
The InChIKey is HIMDJJZYVSFBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N8O.2ClH/c1-2-3-8-22(35)33-15-13-20(14-16-33)29-24-23-25(34(17-28-23)21-6-4-5-7-21)32-26(31-24)30-19-11-9-18(27)10-12-19;;/h17-21H,2-16,27H2,1H3,(H2,29,30,31,32);2*1H.
What are the key properties of 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride?
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride has a molecular weight of 555.60 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride is sourced from PubChem (CID 10144125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).