N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride

C34H52Cl2N8O3 — CID 69300020

IUPACN-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride
SMILESCCOc1cccc(Cn2ncc3c(N4CCN(C(=O)C5CCC(C(=O)N(CC)CCN(CC)CC)CC5)CC4)ncnc32)c1.Cl.Cl
InChIInChI=1S/C34H50N8O3.2ClH/c1-5-38(6-2)16-17-39(7-3)33(43)27-12-14-28(15-13-27)34(44)41-20-18-40(19-21-41)31-30-23-37-42(32(30)36-25-35-31)24-26-10-9-11-29(22-26)45-8-4;;/h9-11,22-23,25,27-28H,5-8,12-21,24H2,1-4H3;2*1H
InChIKeyRLXCPUBGVJVEKZ-UHFFFAOYSA-N
MW691.75 g/mol
LogP4.76
Rot. Bonds13

About N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride

N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride (PubChem CID 69300020) has the molecular formula C34H52Cl2N8O3 and a molecular weight of 691.75 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride
PubChem CID69300020
Molecular FormulaC34H52Cl2N8O3
Molecular Weight691.75 g/mol
Exact Mass690.35
IUPAC NameN-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride
SMILESCCOc1cccc(Cn2ncc3c(N4CCN(C(=O)C5CCC(C(=O)N(CC)CCN(CC)CC)CC5)CC4)ncnc32)c1.Cl.Cl
InChIInChI=1S/C34H50N8O3.2ClH/c1-5-38(6-2)16-17-39(7-3)33(43)27-12-14-28(15-13-27)34(44)41-20-18-40(19-21-41)31-30-23-37-42(32(30)36-25-35-31)24-26-10-9-11-29(22-26)45-8-4;;/h9-11,22-23,25,27-28H,5-8,12-21,24H2,1-4H3;2*1H
InChIKeyRLXCPUBGVJVEKZ-UHFFFAOYSA-N
XLogP4.76
TPSA99.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.75
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride with MolForge

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Related Compounds

[4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 69299780
[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone
CID 59732443
[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone
CID 69301319
1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 142925913
[4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 69301235
1-[(3-ethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 43918618
1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one
CID 23582158
[4-[[tert-butyl(2-methoxyethyl)amino]methyl]piperidin-1-yl]-[1-[1-[(6-ethoxy-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone
CID 11505285
ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 43920601
[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 43922406
2-(3-methoxyphenyl)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 16589661
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N,N-diethylpiperazine-1-carboxamide
CID 108749515

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride (CID 69300020) is N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride is CCOc1cccc(Cn2ncc3c(N4CCN(C(=O)C5CCC(C(=O)N(CC)CCN(CC)CC)CC5)CC4)ncnc32)c1.Cl.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride?
The InChIKey is RLXCPUBGVJVEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N8O3.2ClH/c1-5-38(6-2)16-17-39(7-3)33(43)27-12-14-28(15-13-27)34(44)41-20-18-40(19-21-41)31-30-23-37-42(32(30)36-25-35-31)24-26-10-9-11-29(22-26)45-8-4;;/h9-11,22-23,25,27-28H,5-8,12-21,24H2,1-4H3;2*1H.
What are the key properties of N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride?
N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 691.75 g/mol, XLogP of 4.76, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carbonyl]-N-ethylcyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 69300020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).