(4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C31H37ClN6O — CID 83280186

IUPAC(4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC(C)CCc1nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C31H37ClN6O/c1-21(2)9-14-27-34-28(26-20-33-38(29(26)35-27)25-8-6-7-24(32)19-25)36-15-17-37(18-16-36)30(39)22-10-12-23(13-11-22)31(3,4)5/h6-8,10-13,19-21H,9,14-18H2,1-5H3
InChIKeyNJRCJVGKCBJDHW-UHFFFAOYSA-N
MW545.13 g/mol
LogP6.32
Rot. Bonds6

About (4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

(4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 83280186) has the molecular formula C31H37ClN6O and a molecular weight of 545.13 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID83280186
Molecular FormulaC31H37ClN6O
Molecular Weight545.13 g/mol
Exact Mass544.27
IUPAC Name(4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC(C)CCc1nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C31H37ClN6O/c1-21(2)9-14-27-34-28(26-20-33-38(29(26)35-27)25-8-6-7-24(32)19-25)36-15-17-37(18-16-36)30(39)22-10-12-23(13-11-22)31(3,4)5/h6-8,10-13,19-21H,9,14-18H2,1-5H3
InChIKeyNJRCJVGKCBJDHW-UHFFFAOYSA-N
XLogP6.32
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.13
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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]piperazin-1-yl]-cyclopentylmethanone
CID 46074460
[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 46074503
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]-N-cyclohexylpiperazine-1-carboxamide
CID 46074517
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-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 42671831
(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749560
(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93126529
(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 93126543
4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42673766
1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 42671829

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 83280186) is (4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is CC(C)CCc1nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c2cnn(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of (4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is NJRCJVGKCBJDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O/c1-21(2)9-14-27-34-28(26-20-33-38(29(26)35-27)25-8-6-7-24(32)19-25)36-15-17-37(18-16-36)30(39)22-10-12-23(13-11-22)31(3,4)5/h6-8,10-13,19-21H,9,14-18H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
(4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 545.13 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 83280186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).