3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine

C32H40Cl2N14S2 — CID 161120924

IUPAC3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine
SMILESCC1(N)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1.CC1(N)CCN(c2cnc(Sc3cccc(N=[N+]=[N-])c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H19ClN8S.C16H21ClN6S/c1-16(19)5-7-25(8-6-16)12-9-21-15(14(18)22-12)26-11-4-2-3-10(13(11)17)23-24-20;1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(18)13(11)17/h2-4,9H,5-8,19H2,1H3,(H2,18,22);2-4,9H,5-8,18,20H2,1H3,(H2,19,22)
InChIKeyUKXYNTHVVQGLLN-UHFFFAOYSA-N
MW755.81 g/mol
LogP6.89
Rot. Bonds7

About 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine

3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine (PubChem CID 161120924) has the molecular formula C32H40Cl2N14S2 and a molecular weight of 755.81 g/mol. Its IUPAC name is 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine.

Molecular Properties

Compound Name3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine
PubChem CID161120924
Molecular FormulaC32H40Cl2N14S2
Molecular Weight755.81 g/mol
Exact Mass754.24
IUPAC Name3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine
SMILESCC1(N)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1.CC1(N)CCN(c2cnc(Sc3cccc(N=[N+]=[N-])c3Cl)c(N)n2)CC1
InChIInChI=1S/C16H19ClN8S.C16H21ClN6S/c1-16(19)5-7-25(8-6-16)12-9-21-15(14(18)22-12)26-11-4-2-3-10(13(11)17)23-24-20;1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(18)13(11)17/h2-4,9H,5-8,19H2,1H3,(H2,18,22);2-4,9H,5-8,18,20H2,1H3,(H2,19,22)
InChIKeyUKXYNTHVVQGLLN-UHFFFAOYSA-N
XLogP6.89
TPSA236.90 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.81
LogP ≤ 56.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

US10301278, Example 3
CID 118239524
US10301278, Example 20
CID 118248948
US10301278, Example 44
CID 118239522
1-[5-(3-Amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-amine
CID 124146321
US10301278, Example 11
CID 118239438
US10336774, Example 15
CID 118247732
3-(3-Amino-2-chlorophenyl)sulfanyl-6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-amine
CID 132249965
3-(3-amino-2-chlorophenyl)sulfanyl-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)pyrazin-2-amine;S-tert-butylthiohydroxylamine
CID 145418506
3-(3-Amino-2-chlorophenyl)sulfanyl-6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]pyrazin-2-amine;3-(3-amino-2-chlorophenyl)sulfanyl-6-chloropyrazin-2-amine;tert-butyl 4-amino-4-(trifluoromethyl)piperidine-1-carboxylate;4-(trifluoromethyl)piperidin-4-amine
CID 158031069
3-(3-Amino-2-chlorophenyl)sulfanyl-6-(4-fluoropiperidin-1-yl)pyrazin-2-amine
CID 170924652
6-[4-Amino-4-(fluoromethyl)piperidin-1-yl]-3-[2-chloro-3-(methylamino)phenyl]sulfanylpyrazin-2-amine
CID 145418519
3-(3-Amino-2-chlorophenyl)sulfanyl-6-[4-methyl-4-(methylamino)piperidin-1-yl]pyrazin-2-amine
CID 118239429

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine?
The IUPAC name of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine (CID 161120924) is 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine.
What is the SMILES notation for 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine?
The canonical SMILES for 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine is CC1(N)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1.CC1(N)CCN(c2cnc(Sc3cccc(N=[N+]=[N-])c3Cl)c(N)n2)CC1.
What is the InChIKey of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine?
The InChIKey is UKXYNTHVVQGLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN8S.C16H21ClN6S/c1-16(19)5-7-25(8-6-16)12-9-21-15(14(18)22-12)26-11-4-2-3-10(13(11)17)23-24-20;1-16(20)5-7-23(8-6-16)12-9-21-15(14(19)22-12)24-11-4-2-3-10(18)13(11)17/h2-4,9H,5-8,19H2,1H3,(H2,18,22);2-4,9H,5-8,18,20H2,1H3,(H2,19,22).
What are the key properties of 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine?
3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine has a molecular weight of 755.81 g/mol, XLogP of 6.89, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-chlorophenyl)sulfanyl-6-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-amine;6-(4-amino-4-methylpiperidin-1-yl)-3-(3-azido-2-chlorophenyl)sulfanylpyrazin-2-amine is sourced from PubChem (CID 161120924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).