[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone

C27H35N5O2 — CID 59732443

IUPAC[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone
SMILESCCOc1cccc(Cn2ncc3c(N4CCC(C(=O)C5CCC(C)CC5)CC4)ncnc32)c1
InChIInChI=1S/C27H35N5O2/c1-3-34-23-6-4-5-20(15-23)17-32-27-24(16-30-32)26(28-18-29-27)31-13-11-22(12-14-31)25(33)21-9-7-19(2)8-10-21/h4-6,15-16,18-19,21-22H,3,7-14,17H2,1-2H3
InChIKeySPGUYRPQKMULGS-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.89
Rot. Bonds7

About [1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone

[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone (PubChem CID 59732443) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is [1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone
PubChem CID59732443
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone
SMILESCCOc1cccc(Cn2ncc3c(N4CCC(C(=O)C5CCC(C)CC5)CC4)ncnc32)c1
InChIInChI=1S/C27H35N5O2/c1-3-34-23-6-4-5-20(15-23)17-32-27-24(16-30-32)26(28-18-29-27)31-13-11-22(12-14-31)25(33)21-9-7-19(2)8-10-21/h4-6,15-16,18-19,21-22H,3,7-14,17H2,1-2H3
InChIKeySPGUYRPQKMULGS-UHFFFAOYSA-N
XLogP4.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3-ethoxyphenyl)methyl]-4-(4-hydroxypiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 142925913
[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
[4-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 69299780
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
[4-[[1-(aminomethyl)cyclopropyl]methoxy]phenyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 69301235
N-[(3-ethoxyphenyl)methyl]-1-methyl-4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidine-6-carboxamide
CID 53181333
N-(3,5-dimethoxyphenyl)-2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196598
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745667
1-tert-butyl-4-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 133464925
[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-benzyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 84818538

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone?
The IUPAC name of [1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone (CID 59732443) is [1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone.
What is the SMILES notation for [1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone?
The canonical SMILES for [1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone is CCOc1cccc(Cn2ncc3c(N4CCC(C(=O)C5CCC(C)CC5)CC4)ncnc32)c1.
What is the InChIKey of [1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone?
The InChIKey is SPGUYRPQKMULGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-3-34-23-6-4-5-20(15-23)17-32-27-24(16-30-32)26(28-18-29-27)31-13-11-22(12-14-31)25(33)21-9-7-19(2)8-10-21/h4-6,15-16,18-19,21-22H,3,7-14,17H2,1-2H3.
What are the key properties of [1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone?
[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone has a molecular weight of 461.61 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone is sourced from PubChem (CID 59732443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).