(4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride

C30H42Cl2N8O4 — CID 10304982

IUPAC(4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride
SMILESCOC(=O)c1ccc(OC(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1.Cl.Cl
InChIInChI=1S/C30H40N8O4.2ClH/c1-41-28(39)19-6-12-24(13-7-19)42-30(40)37-16-14-22(15-17-37)33-26-25-27(38(18-32-25)23-4-2-3-5-23)36-29(35-26)34-21-10-8-20(31)9-11-21;;/h6-7,12-13,18,20-23H,2-5,8-11,14-17,31H2,1H3,(H2,33,34,35,36);2*1H
InChIKeyANMWTLVGXLGYTP-UHFFFAOYSA-N
MW649.62 g/mol
LogP5.33
Rot. Bonds7

About (4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride

(4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride (PubChem CID 10304982) has the molecular formula C30H42Cl2N8O4 and a molecular weight of 649.62 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride
PubChem CID10304982
Molecular FormulaC30H42Cl2N8O4
Molecular Weight649.62 g/mol
Exact Mass648.27
IUPAC Name(4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride
SMILESCOC(=O)c1ccc(OC(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1.Cl.Cl
InChIInChI=1S/C30H40N8O4.2ClH/c1-41-28(39)19-6-12-24(13-7-19)42-30(40)37-16-14-22(15-17-37)33-26-25-27(38(18-32-25)23-4-2-3-5-23)36-29(35-26)34-21-10-8-20(31)9-11-21;;/h6-7,12-13,18,20-23H,2-5,8-11,14-17,31H2,1H3,(H2,33,34,35,36);2*1H
InChIKeyANMWTLVGXLGYTP-UHFFFAOYSA-N
XLogP5.33
TPSA149.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.62
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride with MolForge

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Related Compounds

(4-methylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride
CID 69021840
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 10187811
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]-3-methylbut-2-en-1-one;dihydrochloride
CID 10166237
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] N-cyclohexylcarbamate;dihydrochloride
CID 69024491
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
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]pentan-1-one
CID 10144126
1-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-2-hydroxy-2-phenylethanone;dihydrochloride
CID 22563806
[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10121839

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride?
The IUPAC name of (4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride (CID 10304982) is (4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride is COC(=O)c1ccc(OC(=O)N2CCC(Nc3nc(NC4CCC(N)CC4)nc4c3ncn4C3CCCC3)CC2)cc1.Cl.Cl.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride?
The InChIKey is ANMWTLVGXLGYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O4.2ClH/c1-41-28(39)19-6-12-24(13-7-19)42-30(40)37-16-14-22(15-17-37)33-26-25-27(38(18-32-25)23-4-2-3-5-23)36-29(35-26)34-21-10-8-20(31)9-11-21;;/h6-7,12-13,18,20-23H,2-5,8-11,14-17,31H2,1H3,(H2,33,34,35,36);2*1H.
What are the key properties of (4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride?
(4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride has a molecular weight of 649.62 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 10304982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).