cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C23H28N6O — CID 42673572

IUPACcyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(-n2ncc3c(N4CCCN(C(=O)C5CCC5)CC4)nc(C)nc32)cc1
InChIInChI=1S/C23H28N6O/c1-16-7-9-19(10-8-16)29-22-20(15-24-29)21(25-17(2)26-22)27-11-4-12-28(14-13-27)23(30)18-5-3-6-18/h7-10,15,18H,3-6,11-14H2,1-2H3
InChIKeySNBFQFFJHAOYPG-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.27
Rot. Bonds3

About cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 42673572) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
PubChem CID42673572
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Namecyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(-n2ncc3c(N4CCCN(C(=O)C5CCC5)CC4)nc(C)nc32)cc1
InChIInChI=1S/C23H28N6O/c1-16-7-9-19(10-8-16)29-22-20(15-24-29)21(25-17(2)26-22)27-11-4-12-28(14-13-27)23(30)18-5-3-6-18/h7-10,15,18H,3-6,11-14H2,1-2H3
InChIKeySNBFQFFJHAOYPG-UHFFFAOYSA-N
XLogP3.27
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42671820
furan-2-yl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42673570
1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 42675631
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-methoxyphenyl)-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42673559
cyclohexyl-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126684
cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126685
cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671493
1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 42671817
[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-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 42671981
4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42673766

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 42673572) is cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is Cc1ccc(-n2ncc3c(N4CCCN(C(=O)C5CCC5)CC4)nc(C)nc32)cc1.
What is the InChIKey of cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is SNBFQFFJHAOYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-16-7-9-19(10-8-16)29-22-20(15-24-29)21(25-17(2)26-22)27-11-4-12-28(14-13-27)23(30)18-5-3-6-18/h7-10,15,18H,3-6,11-14H2,1-2H3.
What are the key properties of cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 404.52 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 42673572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).