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

C18H23F3N6S — CID 118248918

IUPAC6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
SMILESC[C@H](N)C1(C)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1
InChIInChI=1S/C18H23F3N6S/c1-11(22)17(2)5-8-27(9-6-17)13-10-25-16(15(23)26-13)28-12-4-3-7-24-14(12)18(19,20)21/h3-4,7,10-11H,5-6,8-9,22H2,1-2H3,(H2,23,26)/t11-/m0/s1
InChIKeyJLPAVRMSXIYTPW-NSHDSACASA-N
MW412.49 g/mol
LogP3.58
Rot. Bonds4

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

6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine (PubChem CID 118248918) has the molecular formula C18H23F3N6S and a molecular weight of 412.49 g/mol. Its IUPAC name is 6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
PubChem CID118248918
Molecular FormulaC18H23F3N6S
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine
SMILESC[C@H](N)C1(C)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1
InChIInChI=1S/C18H23F3N6S/c1-11(22)17(2)5-8-27(9-6-17)13-10-25-16(15(23)26-13)28-12-4-3-7-24-14(12)18(19,20)21/h3-4,7,10-11H,5-6,8-9,22H2,1-2H3,(H2,23,26)/t11-/m0/s1
InChIKeyJLPAVRMSXIYTPW-NSHDSACASA-N
XLogP3.58
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
The IUPAC name of 6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine (CID 118248918) is 6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine.
What is the SMILES notation for 6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
The canonical SMILES for 6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine is C[C@H](N)C1(C)CCN(c2cnc(Sc3cccnc3C(F)(F)F)c(N)n2)CC1.
What is the InChIKey of 6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
The InChIKey is JLPAVRMSXIYTPW-NSHDSACASA-N. The full InChI is InChI=1S/C18H23F3N6S/c1-11(22)17(2)5-8-27(9-6-17)13-10-25-16(15(23)26-13)28-12-4-3-7-24-14(12)18(19,20)21/h3-4,7,10-11H,5-6,8-9,22H2,1-2H3,(H2,23,26)/t11-/m0/s1.
What are the key properties of 6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine?
6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine has a molecular weight of 412.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(1S)-1-aminoethyl]-4-methylpiperidin-1-yl]-3-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazin-2-amine is sourced from PubChem (CID 118248918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).