2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one

C21H26N6O — CID 42675626

IUPAC2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1nc(N2CCCN(C(=O)C(C)C)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H26N6O/c1-15(2)21(28)26-11-7-10-25(12-13-26)19-18-14-22-27(17-8-5-4-6-9-17)20(18)24-16(3)23-19/h4-6,8-9,14-15H,7,10-13H2,1-3H3
InChIKeyBDCRUYGBIKUFMB-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.82
Rot. Bonds3

About 2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one

2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 42675626) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID42675626
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1nc(N2CCCN(C(=O)C(C)C)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C21H26N6O/c1-15(2)21(28)26-11-7-10-25(12-13-26)19-18-14-22-27(17-8-5-4-6-9-17)20(18)24-16(3)23-19/h4-6,8-9,14-15H,7,10-13H2,1-3H3
InChIKeyBDCRUYGBIKUFMB-UHFFFAOYSA-N
XLogP2.82
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 42675631
cyclopentyl-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42671820
1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 42671817
1-[4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 93140905
4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42673766
(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
cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42673572
3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one
CID 42674051
furan-2-yl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42673570
N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 42674155
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
(2R)-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 98624541

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one (CID 42675626) is 2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one is Cc1nc(N2CCCN(C(=O)C(C)C)CC2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is BDCRUYGBIKUFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-15(2)21(28)26-11-7-10-25(12-13-26)19-18-14-22-27(17-8-5-4-6-9-17)20(18)24-16(3)23-19/h4-6,8-9,14-15H,7,10-13H2,1-3H3.
What are the key properties of 2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one?
2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 378.48 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 42675626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).