1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one

C16H15F2N7O — CID 139358252

IUPAC1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)CCN1
InChIInChI=1S/C16H15F2N7O/c17-15(18)10-9-25-11(7-22-13(25)8-21-10)16-20-3-1-12(23-16)24-5-2-14(26)19-4-6-24/h1,3,7-9,15H,2,4-6H2,(H,19,26)
InChIKeySKHPLYNDQFAPQM-UHFFFAOYSA-N
MW359.34 g/mol
LogP1.45
Rot. Bonds3

About 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one

1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one (PubChem CID 139358252) has the molecular formula C16H15F2N7O and a molecular weight of 359.34 g/mol. Its IUPAC name is 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
PubChem CID139358252
Molecular FormulaC16H15F2N7O
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)CCN1
InChIInChI=1S/C16H15F2N7O/c17-15(18)10-9-25-11(7-22-13(25)8-21-10)16-20-3-1-12(23-16)24-5-2-14(26)19-4-6-24/h1,3,7-9,15H,2,4-6H2,(H,19,26)
InChIKeySKHPLYNDQFAPQM-UHFFFAOYSA-N
XLogP1.45
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5-methylpiperidine-3-carboxamide
CID 139343257
N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]formamide
CID 139343611
1-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid
CID 139343986
1-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine
CID 139343987
1-[4-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 139357652
1-[4-[2-[6-(Trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 139357653
4-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-oxazepane-6-carboxamide
CID 139357703
1-[4-[2-[6-(1,1-Difluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 139357719
7-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-1-one
CID 139357727
1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-N-methylpiperidine-3-carboxamide
CID 139357738
1-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 139357749
N-methyl-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 139357797

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one (CID 139358252) is 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one is O=C1CCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)CCN1.
What is the InChIKey of 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is SKHPLYNDQFAPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N7O/c17-15(18)10-9-25-11(7-22-13(25)8-21-10)16-20-3-1-12(23-16)24-5-2-14(26)19-4-6-24/h1,3,7-9,15H,2,4-6H2,(H,19,26).
What are the key properties of 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one?
1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 359.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 139358252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).