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

C29H42Cl2N8O2 — CID 22563806

IUPAC1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride
SMILESCl.Cl.NC1CCC(Nc2nc(NC3CCN(C(=O)C(O)c4ccccc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H40N8O2.2ClH/c30-20-10-12-21(13-11-20)33-29-34-26(24-27(35-29)37(18-31-24)23-8-4-5-9-23)32-22-14-16-36(17-15-22)28(39)25(38)19-6-2-1-3-7-19;;/h1-3,6-7,18,20-23,25,38H,4-5,8-17,30H2,(H2,32,33,34,35);2*1H
InChIKeyJEHRZFSITFAKTF-UHFFFAOYSA-N
MW605.62 g/mol
LogP4.60
Rot. Bonds7

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

1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride (PubChem CID 22563806) has the molecular formula C29H42Cl2N8O2 and a molecular weight of 605.62 g/mol. Its IUPAC name is 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride
PubChem CID22563806
Molecular FormulaC29H42Cl2N8O2
Molecular Weight605.62 g/mol
Exact Mass604.28
IUPAC Name1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride
SMILESCl.Cl.NC1CCC(Nc2nc(NC3CCN(C(=O)C(O)c4ccccc4)CC3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C29H40N8O2.2ClH/c30-20-10-12-21(13-11-20)33-29-34-26(24-27(35-29)37(18-31-24)23-8-4-5-9-23)32-22-14-16-36(17-15-22)28(39)25(38)19-6-2-1-3-7-19;;/h1-3,6-7,18,20-23,25,38H,4-5,8-17,30H2,(H2,32,33,34,35);2*1H
InChIKeyJEHRZFSITFAKTF-UHFFFAOYSA-N
XLogP4.60
TPSA134.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.62
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-phenylbutan-1-one
CID 10282549
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone;dihydrochloride
CID 10211136
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-[(1R)-1-phenylethyl]carbamate;dihydrochloride
CID 69020517
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]-(2-bromophenyl)methanone
CID 22563821
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]piperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 10187811
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-ethylpiperidine-1-carboxamide
CID 69021040
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one;dihydrochloride
CID 10144125
(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]-2-hydroxy-2-phenylethanone;dihydrochloride?
The IUPAC name of 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride (CID 22563806) is 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride?
The canonical SMILES for 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride is Cl.Cl.NC1CCC(Nc2nc(NC3CCN(C(=O)C(O)c4ccccc4)CC3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride?
The InChIKey is JEHRZFSITFAKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O2.2ClH/c30-20-10-12-21(13-11-20)33-29-34-26(24-27(35-29)37(18-31-24)23-8-4-5-9-23)32-22-14-16-36(17-15-22)28(39)25(38)19-6-2-1-3-7-19;;/h1-3,6-7,18,20-23,25,38H,4-5,8-17,30H2,(H2,32,33,34,35);2*1H.
What are the key properties of 1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride?
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride has a molecular weight of 605.62 g/mol, XLogP of 4.60, 7 rotatable bonds, 4 hydrogen bond donors, and 9 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]-2-hydroxy-2-phenylethanone;dihydrochloride is sourced from PubChem (CID 22563806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).