1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

C25H33ClN6O — CID 46074484

IUPAC1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)CCc1nc(N2CCCN(C(=O)C(C)C)CC2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C25H33ClN6O/c1-17(2)9-10-22-28-23(30-11-6-12-31(14-13-30)25(33)18(3)4)21-16-27-32(24(21)29-22)20-8-5-7-19(26)15-20/h5,7-8,15-18H,6,9-14H2,1-4H3
InChIKeySFOQFICCIFVXLQ-UHFFFAOYSA-N
MW469.03 g/mol
LogP4.75
Rot. Bonds6

About 1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 46074484) has the molecular formula C25H33ClN6O and a molecular weight of 469.03 g/mol. Its IUPAC name is 1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID46074484
Molecular FormulaC25H33ClN6O
Molecular Weight469.03 g/mol
Exact Mass468.24
IUPAC Name1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)CCc1nc(N2CCCN(C(=O)C(C)C)CC2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C25H33ClN6O/c1-17(2)9-10-22-28-23(30-11-6-12-31(14-13-30)25(33)18(3)4)21-16-27-32(24(21)29-22)20-8-5-7-19(26)15-20/h5,7-8,15-18H,6,9-14H2,1-4H3
InChIKeySFOQFICCIFVXLQ-UHFFFAOYSA-N
XLogP4.75
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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]piperazin-1-yl]-cyclopentylmethanone
CID 46074460
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)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 46074517
(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
2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 42675626
4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 42673770
(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93126529
1-[4-[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 42673909

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 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) is 1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)CCc1nc(N2CCCN(C(=O)C(C)C)CC2)c2cnn(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of 1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is SFOQFICCIFVXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O/c1-17(2)9-10-22-28-23(30-11-6-12-31(14-13-30)25(33)18(3)4)21-16-27-32(24(21)29-22)20-8-5-7-19(26)15-20/h5,7-8,15-18H,6,9-14H2,1-4H3.
What are the key properties of 1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 469.03 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 46074484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).