3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate

C42H53Cl3F6N12O4S2 — CID 160899857

About 3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate

3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate (PubChem CID 160899857) has the molecular formula C42H53Cl3F6N12O4S2 and a molecular weight of 1074.45 g/mol. Its IUPAC name is 3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate.

Molecular Properties

• Compound Name: 3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate
• PubChem CID: 160899857
• Molecular Formula: C42H53Cl3F6N12O4S2
• Molecular Weight: 1074.45 g/mol
• Exact Mass: 1072.27
• IUPAC Name: 3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate
• SMILES: CC(C)(C)OC(=O)NC(C1CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)C1)C(F)(F)F.CC(C)(C)OC(=O)NC(C1CCNC1)C(F)(F)F.Nc1cccc(Sc2ncc(Cl)nc2N)c1Cl
• InChI: InChI=1S/C21H26ClF3N6O2S.C11H19F3N2O2.C10H8Cl2N4S/c1-20(2,3)33-19(32)30-16(21(23,24)25)11-7-8-31(10-11)14-9-28-18(17(27)29-14)34-13-6-4-5-12(26)15(13)22;1-10(2,3)18-9(17)16-8(11(12,13)14)7-4-5-15-6-7;11-7-4-15-10(9(14)16-7)17-6-3-1-2-5(13)8(6)12/h4-6,9,11,16H,7-8,10,26H2,1-3H3,(H2,27,29)(H,30,32);7-8,15H,4-6H2,1-3H3,(H,16,17);1-4H,13H2,(H2,14,16)
• InChIKey: SPIZJHSGWVZZPR-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 247.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1074.45
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate?

The IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate (CID 160899857) is 3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate.

What is the SMILES notation for 3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate?

The canonical SMILES for 3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate is CC(C)(C)OC(=O)NC(C1CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)C1)C(F)(F)F.CC(C)(C)OC(=O)NC(C1CCNC1)C(F)(F)F.Nc1cccc(Sc2ncc(Cl)nc2N)c1Cl.

What is the InChIKey of 3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate?

The InChIKey is SPIZJHSGWVZZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N6O2S.C11H19F3N2O2.C10H8Cl2N4S/c1-20(2,3)33-19(32)30-16(21(23,24)25)11-7-8-31(10-11)14-9-28-18(17(27)29-14)34-13-6-4-5-12(26)15(13)22;1-10(2,3)18-9(17)16-8(11(12,13)14)7-4-5-15-6-7;11-7-4-15-10(9(14)16-7)17-6-3-1-2-5(13)8(6)12/h4-6,9,11,16H,7-8,10,26H2,1-3H3,(H2,27,29)(H,30,32);7-8,15H,4-6H2,1-3H3,(H,16,17);1-4H,13H2,(H2,14,16).

What are the key properties of 3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate?

3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate has a molecular weight of 1074.45 g/mol, XLogP of 9.88, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl N-[1-[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]pyrrolidin-3-yl]-2,2,2-trifluoroethyl]carbamate;tert-butyl N-(2,2,2-trifluoro-1-pyrrolidin-3-ylethyl)carbamate is sourced from PubChem (CID 160899857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).