1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone

C22H26FN7O2 — CID 69093725

IUPAC1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCCNCC4)c3)ncc2C)cc1F
InChIInChI=1S/C22H26FN7O2/c1-15-11-25-22(28-21(15)16-4-5-19(32-2)18(23)10-16)27-17-12-26-30(13-17)14-20(31)29-8-3-6-24-7-9-29/h4-5,10-13,24H,3,6-9,14H2,1-2H3,(H,25,27,28)
InChIKeyWBUDOZFKMXXFMR-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.36
Rot. Bonds6

About 1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone

1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 69093725) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone
PubChem CID69093725
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCCNCC4)c3)ncc2C)cc1F
InChIInChI=1S/C22H26FN7O2/c1-15-11-25-22(28-21(15)16-4-5-19(32-2)18(23)10-16)27-17-12-26-30(13-17)14-20(31)29-8-3-6-24-7-9-29/h4-5,10-13,24H,3,6-9,14H2,1-2H3,(H,25,27,28)
InChIKeyWBUDOZFKMXXFMR-UHFFFAOYSA-N
XLogP2.36
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone (CID 69093725) is 1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone is COc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCCNCC4)c3)ncc2C)cc1F.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is WBUDOZFKMXXFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-15-11-25-22(28-21(15)16-4-5-19(32-2)18(23)10-16)27-17-12-26-30(13-17)14-20(31)29-8-3-6-24-7-9-29/h4-5,10-13,24H,3,6-9,14H2,1-2H3,(H,25,27,28).
What are the key properties of 1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone?
1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone has a molecular weight of 439.50 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]ethanone is sourced from PubChem (CID 69093725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).