[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone

C29H42N8O2 — CID 69301319

IUPAC[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESCCOc1cccc(Cn2ncc3c(N4CCC(C(=O)N5CCC(NCCN(C)C)CC5)CC4)ncnc32)c1
InChIInChI=1S/C29H42N8O2/c1-4-39-25-7-5-6-22(18-25)20-37-28-26(19-33-37)27(31-21-32-28)35-13-8-23(9-14-35)29(38)36-15-10-24(11-16-36)30-12-17-34(2)3/h5-7,18-19,21,23-24,30H,4,8-17,20H2,1-3H3
InChIKeyCGXJQZINALCURA-UHFFFAOYSA-N
MW534.71 g/mol
LogP2.63
Rot. Bonds10

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

[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone (PubChem CID 69301319) has the molecular formula C29H42N8O2 and a molecular weight of 534.71 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone
PubChem CID69301319
Molecular FormulaC29H42N8O2
Molecular Weight534.71 g/mol
Exact Mass534.34
IUPAC Name[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESCCOc1cccc(Cn2ncc3c(N4CCC(C(=O)N5CCC(NCCN(C)C)CC5)CC4)ncnc32)c1
InChIInChI=1S/C29H42N8O2/c1-4-39-25-7-5-6-22(18-25)20-37-28-26(19-33-37)27(31-21-32-28)35-13-8-23(9-14-35)29(38)36-15-10-24(11-16-36)30-12-17-34(2)3/h5-7,18-19,21,23-24,30H,4,8-17,20H2,1-3H3
InChIKeyCGXJQZINALCURA-UHFFFAOYSA-N
XLogP2.63
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
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-[(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
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
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
N-[(3-ethoxyphenyl)methyl]-1-methyl-4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidine-6-carboxamide
CID 53181333
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 163358224

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of [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) is [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone is CCOc1cccc(Cn2ncc3c(N4CCC(C(=O)N5CCC(NCCN(C)C)CC5)CC4)ncnc32)c1.
What is the InChIKey of [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone?
The InChIKey is CGXJQZINALCURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O2/c1-4-39-25-7-5-6-22(18-25)20-37-28-26(19-33-37)27(31-21-32-28)35-13-8-23(9-14-35)29(38)36-15-10-24(11-16-36)30-12-17-34(2)3/h5-7,18-19,21,23-24,30H,4,8-17,20H2,1-3H3.
What are the key properties of [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone?
[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone has a molecular weight of 534.71 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 69301319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).