3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine

C16H20ClFN6S — CID 118239522

IUPAC3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine
SMILESNCC1(F)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H20ClFN6S/c17-13-10(20)2-1-3-11(13)25-15-14(21)23-12(8-22-15)24-6-4-16(18,9-19)5-7-24/h1-3,8H,4-7,9,19-20H2,(H2,21,23)
InChIKeyCOHQGLHALGRBTD-UHFFFAOYSA-N
MW382.90 g/mol
LogP2.71
Rot. Bonds4

About 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine

3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine (PubChem CID 118239522) has the molecular formula C16H20ClFN6S and a molecular weight of 382.90 g/mol. Its IUPAC name is 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine
PubChem CID118239522
Molecular FormulaC16H20ClFN6S
Molecular Weight382.90 g/mol
Exact Mass382.11
IUPAC Name3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine
SMILESNCC1(F)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H20ClFN6S/c17-13-10(20)2-1-3-11(13)25-15-14(21)23-12(8-22-15)24-6-4-16(18,9-19)5-7-24/h1-3,8H,4-7,9,19-20H2,(H2,21,23)
InChIKeyCOHQGLHALGRBTD-UHFFFAOYSA-N
XLogP2.71
TPSA107.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine?
The IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine (CID 118239522) is 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine.
What is the SMILES notation for 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine?
The canonical SMILES for 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine is NCC1(F)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1.
What is the InChIKey of 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine?
The InChIKey is COHQGLHALGRBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN6S/c17-13-10(20)2-1-3-11(13)25-15-14(21)23-12(8-22-15)24-6-4-16(18,9-19)5-7-24/h1-3,8H,4-7,9,19-20H2,(H2,21,23).
What are the key properties of 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine?
3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine has a molecular weight of 382.90 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-chlorophenyl)sulfanyl-6-[4-(aminomethyl)-4-fluoropiperidin-1-yl]pyrazin-2-amine is sourced from PubChem (CID 118239522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).