6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine

C17H18F2N6OS — CID 139357699

IUPAC6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
SMILESOSCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1
InChIInChI=1S/C17H18F2N6OS/c18-16(19)12-9-25-13(6-22-15(25)7-21-12)17-20-4-3-14(23-17)24-5-1-2-11(8-24)10-27-26/h3-4,6-7,9,11,16,26H,1-2,5,8,10H2
InChIKeyJUEYWOJFTOWCKW-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.55
Rot. Bonds5

About 6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine

6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine (PubChem CID 139357699) has the molecular formula C17H18F2N6OS and a molecular weight of 392.44 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine.

Molecular Properties

Compound Name6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
PubChem CID139357699
Molecular FormulaC17H18F2N6OS
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
SMILESOSCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1
InChIInChI=1S/C17H18F2N6OS/c18-16(19)12-9-25-13(6-22-15(25)7-21-12)17-20-4-3-14(23-17)24-5-1-2-11(8-24)10-27-26/h3-4,6-7,9,11,16,26H,1-2,5,8,10H2
InChIKeyJUEYWOJFTOWCKW-UHFFFAOYSA-N
XLogP3.55
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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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
3-[4-(2,7-Diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343289
(3S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine
CID 139343435
1-[2-[6-(Difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine
CID 139343437
3-[4-[3-(Methylsulfonylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343452
6-(Difluoromethyl)-3-[4-[2,5-dimethyl-3-(methylsulfinylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 139343652
3-[4-(7-Methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343656
3-[4-[3-(Methylsulfinylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343685
[2-[2-[6-(Trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methanesulfinate
CID 139343764
3-[4-[3-(Methylsulfanylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343812
6-(difluoromethyl)-3-[4-[(3S)-3-(sulfamoylamino)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 139343889
(3S)-N-(diamino-hydroxy-oxo-lambda6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine
CID 139343966

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine?
The IUPAC name of 6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine (CID 139357699) is 6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine.
What is the SMILES notation for 6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine?
The canonical SMILES for 6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine is OSCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1.
What is the InChIKey of 6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine?
The InChIKey is JUEYWOJFTOWCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6OS/c18-16(19)12-9-25-13(6-22-15(25)7-21-12)17-20-4-3-14(23-17)24-5-1-2-11(8-24)10-27-26/h3-4,6-7,9,11,16,26H,1-2,5,8,10H2.
What are the key properties of 6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine?
6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine has a molecular weight of 392.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-[4-[3-(hydroxysulfanylmethyl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine is sourced from PubChem (CID 139357699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).