4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

C21H26ClN7O — CID 42673766

IUPAC4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCc1nc(N2CCCN(C(=O)NC(C)C)CC2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C21H26ClN7O/c1-14(2)24-21(30)28-9-5-8-27(10-11-28)19-18-13-23-29(20(18)26-15(3)25-19)17-7-4-6-16(22)12-17/h4,6-7,12-14H,5,8-11H2,1-3H3,(H,24,30)
InChIKeyYIVFRNDULHIUSD-UHFFFAOYSA-N
MW427.94 g/mol
LogP3.41
Rot. Bonds3

About 4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide

4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (PubChem CID 42673766) has the molecular formula C21H26ClN7O and a molecular weight of 427.94 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
PubChem CID42673766
Molecular FormulaC21H26ClN7O
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC Name4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
SMILESCc1nc(N2CCCN(C(=O)NC(C)C)CC2)c2cnn(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C21H26ClN7O/c1-14(2)24-21(30)28-9-5-8-27(10-11-28)19-18-13-23-29(20(18)26-15(3)25-19)17-7-4-6-16(22)12-17/h4,6-7,12-14H,5,8-11H2,1-3H3,(H,24,30)
InChIKeyYIVFRNDULHIUSD-UHFFFAOYSA-N
XLogP3.41
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 46074524
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-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
CID 46074530
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
1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 42675631
[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-cyclohexylpiperazine-1-carboxamide
CID 46074517
N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 42674155
cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42673572
[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-cyclopentylmethanone
CID 46074460
4-[6-cyclopropyl-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42675789

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide (CID 42673766) is 4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is Cc1nc(N2CCCN(C(=O)NC(C)C)CC2)c2cnn(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of 4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
The InChIKey is YIVFRNDULHIUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O/c1-14(2)24-21(30)28-9-5-8-27(10-11-28)19-18-13-23-29(20(18)26-15(3)25-19)17-7-4-6-16(22)12-17/h4,6-7,12-14H,5,8-11H2,1-3H3,(H,24,30).
What are the key properties of 4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide?
4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 3.41, 3 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-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42673766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).