2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone

C24H29FN6O — CID 87030135

IUPAC2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCCN(c4ccc(F)cc4)CC3)c2C)n1
InChIInChI=1S/C24H29FN6O/c1-16-14-17(2)27-24(26-16)31-19(4)22(18(3)28-31)15-23(32)30-11-5-10-29(12-13-30)21-8-6-20(25)7-9-21/h6-9,14H,5,10-13,15H2,1-4H3
InChIKeyQBHXFCHFHHCOEG-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.32
Rot. Bonds4

About 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone

2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 87030135) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
PubChem CID87030135
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC Name2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCCN(c4ccc(F)cc4)CC3)c2C)n1
InChIInChI=1S/C24H29FN6O/c1-16-14-17(2)27-24(26-16)31-19(4)22(18(3)28-31)15-23(32)30-11-5-10-29(12-13-30)21-8-6-20(25)7-9-21/h6-9,14H,5,10-13,15H2,1-4H3
InChIKeyQBHXFCHFHHCOEG-UHFFFAOYSA-N
XLogP3.32
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802531
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
CID 56815935
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 56510980
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 55977263
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 55760214
4-[4-[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839647
1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-4-carboxylic acid
CID 119166161
4-[4-[2-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55840677
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562254
1-[4-(1-aminoethyl)piperidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 119519197
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111561121
2-[1-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidin-4-yl]acetic acid
CID 119178008

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone (CID 87030135) is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone is Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCCN(c4ccc(F)cc4)CC3)c2C)n1.
What is the InChIKey of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is QBHXFCHFHHCOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-16-14-17(2)27-24(26-16)31-19(4)22(18(3)28-31)15-23(32)30-11-5-10-29(12-13-30)21-8-6-20(25)7-9-21/h6-9,14H,5,10-13,15H2,1-4H3.
What are the key properties of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone?
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 436.54 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 87030135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).