[4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

C25H24ClFN6O — CID 42672676

IUPAC[4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCc1nc(N2CCCN(C(=O)c3ccccc3F)CC2)c2c(C)nn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C25H24ClFN6O/c1-16-22-23(28-17(2)29-24(22)33(30-16)21-11-6-4-9-19(21)26)31-12-7-13-32(15-14-31)25(34)18-8-3-5-10-20(18)27/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeyITFZWEJIOSIJCL-UHFFFAOYSA-N
MW478.96 g/mol
LogP4.58
Rot. Bonds3

About [4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

[4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 42672676) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID42672676
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC Name[4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCc1nc(N2CCCN(C(=O)c3ccccc3F)CC2)c2c(C)nn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C25H24ClFN6O/c1-16-22-23(28-17(2)29-24(22)33(30-16)21-11-6-4-9-19(21)26)31-12-7-13-32(15-14-31)25(34)18-8-3-5-10-20(18)27/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeyITFZWEJIOSIJCL-UHFFFAOYSA-N
XLogP4.58
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chlorophenyl)-[4-[1-(2-chlorophenyl)-6-ethyl-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671471
[4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 42679094
[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-4-yl]-pyrrolidin-1-ylmethanone
CID 20863971
[4-[1-(2-chlorophenyl)-6-ethyl-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 42671475
(2-fluorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93299174
[4-[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 42671440
N-[4-[[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-2-fluorobenzamide
CID 42672659
[4-[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42679075
(2-fluorophenyl)-[4-(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1466676
[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 20863968
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
(2-fluorophenyl)-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 93299080

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 42672676) is [4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is Cc1nc(N2CCCN(C(=O)c3ccccc3F)CC2)c2c(C)nn(-c3ccccc3Cl)c2n1.
What is the InChIKey of [4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is ITFZWEJIOSIJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c1-16-22-23(28-17(2)29-24(22)33(30-16)21-11-6-4-9-19(21)26)31-12-7-13-32(15-14-31)25(34)18-8-3-5-10-20(18)27/h3-6,8-11H,7,12-15H2,1-2H3.
What are the key properties of [4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 478.96 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chlorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 42672676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).