4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide

C27H36ClN7O — CID 46074517

IUPAC4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCC(C)CCc1nc(N2CCN(C(=O)NC3CCCCC3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C27H36ClN7O/c1-19(2)11-12-24-31-25(23-18-29-35(26(23)32-24)22-10-6-7-20(28)17-22)33-13-15-34(16-14-33)27(36)30-21-8-4-3-5-9-21/h6-7,10,17-19,21H,3-5,8-9,11-16H2,1-2H3,(H,30,36)
InChIKeyZIOBEFQPYXDJTC-UHFFFAOYSA-N
MW510.09 g/mol
LogP5.22
Rot. Bonds6

About 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide

4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 46074517) has the molecular formula C27H36ClN7O and a molecular weight of 510.09 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID46074517
Molecular FormulaC27H36ClN7O
Molecular Weight510.09 g/mol
Exact Mass509.27
IUPAC Name4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
SMILESCC(C)CCc1nc(N2CCN(C(=O)NC3CCCCC3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C27H36ClN7O/c1-19(2)11-12-24-31-25(23-18-29-35(26(23)32-24)22-10-6-7-20(28)17-22)33-13-15-34(16-14-33)27(36)30-21-8-4-3-5-9-21/h6-7,10,17-19,21H,3-5,8-9,11-16H2,1-2H3,(H,30,36)
InChIKeyZIOBEFQPYXDJTC-UHFFFAOYSA-N
XLogP5.22
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.09
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-cyclopentylmethanone
CID 46074460
4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 46074524
[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 46074503
1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 46074484
4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
CID 46074530
(4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83280186
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide
CID 108784423
4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 42673770
4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42673766
4-[6-benzyl-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 46074532
(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93126529
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 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide (CID 46074517) is 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide is CC(C)CCc1nc(N2CCN(C(=O)NC3CCCCC3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is ZIOBEFQPYXDJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O/c1-19(2)11-12-24-31-25(23-18-29-35(26(23)32-24)22-10-6-7-20(28)17-22)33-13-15-34(16-14-33)27(36)30-21-8-4-3-5-9-21/h6-7,10,17-19,21H,3-5,8-9,11-16H2,1-2H3,(H,30,36).
What are the key properties of 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide?
4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 510.09 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 46074517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).