[4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C29H41N7O3 — CID 69299780

IUPAC[4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1cccc(Cn2ncc3c(N4CCN(C(=O)C5CCC(OCCN(C)C)CC5)CC4)ncnc32)c1
InChIInChI=1S/C29H41N7O3/c1-4-38-25-7-5-6-22(18-25)20-36-28-26(19-32-36)27(30-21-31-28)34-12-14-35(15-13-34)29(37)23-8-10-24(11-9-23)39-17-16-33(2)3/h5-7,18-19,21,23-24H,4,8-17,20H2,1-3H3
InChIKeyWBYOZWOXOKLSRA-UHFFFAOYSA-N
MW535.69 g/mol
LogP3.06
Rot. Bonds10

About [4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

[4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 69299780) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID69299780
Molecular FormulaC29H41N7O3
Molecular Weight535.69 g/mol
Exact Mass535.33
IUPAC Name[4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCCOc1cccc(Cn2ncc3c(N4CCN(C(=O)C5CCC(OCCN(C)C)CC5)CC4)ncnc32)c1
InChIInChI=1S/C29H41N7O3/c1-4-38-25-7-5-6-22(18-25)20-36-28-26(19-32-36)27(30-21-31-28)34-12-14-35(15-13-34)29(37)23-8-10-24(11-9-23)39-17-16-33(2)3/h5-7,18-19,21,23-24H,4,8-17,20H2,1-3H3
InChIKeyWBYOZWOXOKLSRA-UHFFFAOYSA-N
XLogP3.06
TPSA88.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[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
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
[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone
CID 59732443
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
[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
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
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
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
1-benzyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 84818538

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of [4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 69299780) is [4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is CCOc1cccc(Cn2ncc3c(N4CCN(C(=O)C5CCC(OCCN(C)C)CC5)CC4)ncnc32)c1.
What is the InChIKey of [4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is WBYOZWOXOKLSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O3/c1-4-38-25-7-5-6-22(18-25)20-36-28-26(19-32-36)27(30-21-31-28)34-12-14-35(15-13-34)29(37)23-8-10-24(11-9-23)39-17-16-33(2)3/h5-7,18-19,21,23-24H,4,8-17,20H2,1-3H3.
What are the key properties of [4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
[4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 535.69 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 69299780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).