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

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

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Related Compounds

(4R)-8-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118238414
US10301278, Example 42
CID 118239411
US10301278, Example 29
CID 118239475
(4S)-8-[6-amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118247999
(4R)-8-[6-amino-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 118248000
US10301278, Example 30
CID 118248909
(4R)-8-[5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-8-azaspiro[4.5]decan-4-amine
CID 124146374
US10336774, Example 77
CID 118238297
US10301278, Example 56
CID 118239451
US10301278, Example 40
CID 118239840
US10336774, Example 44
CID 118247701
US10336774, Example 91
CID 118247712

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).