6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine

C17H22ClFN6S — CID 145418519

IUPAC6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine
SMILESCNc1cccc(Sc2ncc(N3CCC(N)(CF)CC3)nc2N)c1Cl
InChIInChI=1S/C17H22ClFN6S/c1-22-11-3-2-4-12(14(11)18)26-16-15(20)24-13(9-23-16)25-7-5-17(21,10-19)6-8-25/h2-4,9,22H,5-8,10,21H2,1H3,(H2,20,24)
InChIKeyAYGDFTBUVLVBPO-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.17
Rot. Bonds5

About 6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine

6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine (PubChem CID 145418519) has the molecular formula C17H22ClFN6S and a molecular weight of 396.92 g/mol. Its IUPAC name is 6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine.

Molecular Properties

Compound Name6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine
PubChem CID145418519
Molecular FormulaC17H22ClFN6S
Molecular Weight396.92 g/mol
Exact Mass396.13
IUPAC Name6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine
SMILESCNc1cccc(Sc2ncc(N3CCC(N)(CF)CC3)nc2N)c1Cl
InChIInChI=1S/C17H22ClFN6S/c1-22-11-3-2-4-12(14(11)18)26-16-15(20)24-13(9-23-16)25-7-5-17(21,10-19)6-8-25/h2-4,9,22H,5-8,10,21H2,1H3,(H2,20,24)
InChIKeyAYGDFTBUVLVBPO-UHFFFAOYSA-N
XLogP3.17
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine with MolForge

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Related Compounds

US10301278, Example 3
CID 118239524
US10301278, Example 2
CID 118248920
US10301278, Example 20
CID 118248948
N-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chlorophenyl]acetamide
CID 156010546
US10301278, Example 44
CID 118239522
US10301278, Example 23
CID 118248949
US10301278, Example 37
CID 118249053
US10934285, Example 14
CID 137251363
US10934285, Example 15
CID 137251367
US10934285, Example 16
CID 137251369
US10934285, Example 13
CID 137251372
1-[5-(3-Amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-amine
CID 124146321

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine?
The IUPAC name of 6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine (CID 145418519) is 6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine.
What is the SMILES notation for 6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine?
The canonical SMILES for 6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine is CNc1cccc(Sc2ncc(N3CCC(N)(CF)CC3)nc2N)c1Cl.
What is the InChIKey of 6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine?
The InChIKey is AYGDFTBUVLVBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN6S/c1-22-11-3-2-4-12(14(11)18)26-16-15(20)24-13(9-23-16)25-7-5-17(21,10-19)6-8-25/h2-4,9,22H,5-8,10,21H2,1H3,(H2,20,24).
What are the key properties of 6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine?
6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine has a molecular weight of 396.92 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine is sourced from PubChem (CID 145418519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).