1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one

C30H40N8O2 — CID 23582158

IUPAC1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1cccc(Cn2ncc3c(N4CCN(C(=O)C5CCC(N6CCCCC6)CC5)CC4)ncnc32)n1
InChIInChI=1S/C30H40N8O2/c1-2-27(39)26-8-6-7-23(34-26)20-38-29-25(19-33-38)28(31-21-32-29)36-15-17-37(18-16-36)30(40)22-9-11-24(12-10-22)35-13-4-3-5-14-35/h6-8,19,21-22,24H,2-5,9-18,20H2,1H3
InChIKeyFLSYEQNEBPSCLQ-UHFFFAOYSA-N
MW544.70 g/mol
LogP3.56
Rot. Bonds7

About 1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one

1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one (PubChem CID 23582158) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one
PubChem CID23582158
Molecular FormulaC30H40N8O2
Molecular Weight544.70 g/mol
Exact Mass544.33
IUPAC Name1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1cccc(Cn2ncc3c(N4CCN(C(=O)C5CCC(N6CCCCC6)CC5)CC4)ncnc32)n1
InChIInChI=1S/C30H40N8O2/c1-2-27(39)26-8-6-7-23(34-26)20-38-29-25(19-33-38)28(31-21-32-29)36-15-17-37(18-16-36)30(40)22-9-11-24(12-10-22)35-13-4-3-5-14-35/h6-8,19,21-22,24H,2-5,9-18,20H2,1H3
InChIKeyFLSYEQNEBPSCLQ-UHFFFAOYSA-N
XLogP3.56
TPSA100.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one with MolForge

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Related Compounds

[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-(4-piperidin-1-ylpiperidin-1-yl)-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]ethanone
CID 53196698
[4-[[tert-butyl(2-methoxyethyl)amino]methyl]cyclohexyl]-[4-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 69298922
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-[2-(dimethylamino)ethoxy]cyclohexyl]-[4-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 69299780
N-butan-2-yl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196292
[4-[1-(2-hydroxyethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 86774053
[1-[1-[(3-ethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]piperidin-4-yl]-(4-methylcyclohexyl)methanone
CID 59732443
N-[2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 42099679
[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-cycloheptyl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196299
3-cyclohexyl-N-[2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 27545812

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one?
The IUPAC name of 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) is 1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one is CCC(=O)c1cccc(Cn2ncc3c(N4CCN(C(=O)C5CCC(N6CCCCC6)CC5)CC4)ncnc32)n1.
What is the InChIKey of 1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one?
The InChIKey is FLSYEQNEBPSCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O2/c1-2-27(39)26-8-6-7-23(34-26)20-38-29-25(19-33-38)28(31-21-32-29)36-15-17-37(18-16-36)30(40)22-9-11-24(12-10-22)35-13-4-3-5-14-35/h6-8,19,21-22,24H,2-5,9-18,20H2,1H3.
What are the key properties of 1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one?
1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one has a molecular weight of 544.70 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-[4-(4-piperidin-1-ylcyclohexanecarbonyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]methyl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 23582158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).