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

C17H18F2N6S — CID 139358978

IUPAC[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanethiol
SMILESFC(F)c1cn2c(-c3nccc(N4CCCC(CS)C4)n3)cnc2cn1
InChIInChI=1S/C17H18F2N6S/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)10-26/h3-4,6-7,9,11,16,26H,1-2,5,8,10H2
InChIKeyBRUCQSJJASHCSD-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.27
Rot. Bonds4

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

[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanethiol (PubChem CID 139358978) has the molecular formula C17H18F2N6S and a molecular weight of 376.44 g/mol. Its IUPAC name is [1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanethiol.

Molecular Properties

Compound Name[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanethiol
PubChem CID139358978
Molecular FormulaC17H18F2N6S
Molecular Weight376.44 g/mol
Exact Mass376.13
IUPAC Name[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanethiol
SMILESFC(F)c1cn2c(-c3nccc(N4CCCC(CS)C4)n3)cnc2cn1
InChIInChI=1S/C17H18F2N6S/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)10-26/h3-4,6-7,9,11,16,26H,1-2,5,8,10H2
InChIKeyBRUCQSJJASHCSD-UHFFFAOYSA-N
XLogP3.27
TPSA59.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanethiol?
The IUPAC name of [1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanethiol (CID 139358978) is [1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanethiol.
What is the SMILES notation for [1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanethiol?
The canonical SMILES for [1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanethiol is FC(F)c1cn2c(-c3nccc(N4CCCC(CS)C4)n3)cnc2cn1.
What is the InChIKey of [1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanethiol?
The InChIKey is BRUCQSJJASHCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6S/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)10-26/h3-4,6-7,9,11,16,26H,1-2,5,8,10H2.
What are the key properties of [1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanethiol?
[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]methanethiol has a molecular weight of 376.44 g/mol, XLogP of 3.27, 4 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]piperidin-3-yl]methanethiol is sourced from PubChem (CID 139358978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).