6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine

C16H18ClF3N6S — CID 118249053

IUPAC6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine
SMILESCC1(N)CCN(c2cnc(Sc3ccnc(C(F)(F)F)c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H18ClF3N6S/c1-15(22)3-6-26(7-4-15)10-8-24-14(13(21)25-10)27-9-2-5-23-12(11(9)17)16(18,19)20/h2,5,8H,3-4,6-7,22H2,1H3,(H2,21,25)
InChIKeyMRDPGJZLQBMSAR-UHFFFAOYSA-N
MW418.88 g/mol
LogP3.59
Rot. Bonds3

About 6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine

6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine (PubChem CID 118249053) has the molecular formula C16H18ClF3N6S and a molecular weight of 418.88 g/mol. Its IUPAC name is 6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine
PubChem CID118249053
Molecular FormulaC16H18ClF3N6S
Molecular Weight418.88 g/mol
Exact Mass418.10
IUPAC Name6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine
SMILESCC1(N)CCN(c2cnc(Sc3ccnc(C(F)(F)F)c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H18ClF3N6S/c1-15(22)3-6-26(7-4-15)10-8-24-14(13(21)25-10)27-9-2-5-23-12(11(9)17)16(18,19)20/h2,5,8H,3-4,6-7,22H2,1H3,(H2,21,25)
InChIKeyMRDPGJZLQBMSAR-UHFFFAOYSA-N
XLogP3.59
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine?
The IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine (CID 118249053) is 6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine.
What is the SMILES notation for 6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine?
The canonical SMILES for 6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine is CC1(N)CCN(c2cnc(Sc3ccnc(C(F)(F)F)c3Cl)c(N)n2)CC1.
What is the InChIKey of 6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine?
The InChIKey is MRDPGJZLQBMSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N6S/c1-15(22)3-6-26(7-4-15)10-8-24-14(13(21)25-10)27-9-2-5-23-12(11(9)17)16(18,19)20/h2,5,8H,3-4,6-7,22H2,1H3,(H2,21,25).
What are the key properties of 6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine?
6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine has a molecular weight of 418.88 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-4-methylpiperidin-1-yl)-3-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrazin-2-amine is sourced from PubChem (CID 118249053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).