5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine

C31H24ClFN12S2 — CID 160878709

IUPAC5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine
SMILESCSc1nccc(-c2nc(N)c(N)nc2-c2cccc(Cl)c2)n1.CSc1nccc(-c2nc3[nH]cnc3nc2-c2ccccc2F)n1
InChIInChI=1S/C16H11FN6S.C15H13ClN6S/c1-24-16-18-7-6-11(21-16)13-12(9-4-2-3-5-10(9)17)22-14-15(23-13)20-8-19-14;1-23-15-19-6-5-10(20-15)12-11(21-13(17)14(18)22-12)8-3-2-4-9(16)7-8/h2-8H,1H3,(H,19,20,22,23);2-7H,1H3,(H2,17,21)(H2,18,22)
InChIKeySMTAMAGMYRZBEJ-UHFFFAOYSA-N
MW683.20 g/mol
LogP6.48
Rot. Bonds6

About 5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine

5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine (PubChem CID 160878709) has the molecular formula C31H24ClFN12S2 and a molecular weight of 683.20 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine
PubChem CID160878709
Molecular FormulaC31H24ClFN12S2
Molecular Weight683.20 g/mol
Exact Mass682.14
IUPAC Name5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine
SMILESCSc1nccc(-c2nc(N)c(N)nc2-c2cccc(Cl)c2)n1.CSc1nccc(-c2nc3[nH]cnc3nc2-c2ccccc2F)n1
InChIInChI=1S/C16H11FN6S.C15H13ClN6S/c1-24-16-18-7-6-11(21-16)13-12(9-4-2-3-5-10(9)17)22-14-15(23-13)20-8-19-14;1-23-15-19-6-5-10(20-15)12-11(21-13(17)14(18)22-12)8-3-2-4-9(16)7-8/h2-8H,1H3,(H,19,20,22,23);2-7H,1H3,(H2,17,21)(H2,18,22)
InChIKeySMTAMAGMYRZBEJ-UHFFFAOYSA-N
XLogP6.48
TPSA183.84 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.20
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine with MolForge

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Related Compounds

5-(furan-2-yl)-6-(2-methylsulfanylpyrimidin-4-yl)-3H-imidazo[4,5-b]pyrazine
CID 59457611
5,6-diphenyl-1H-imidazo[4,5-b]pyrazine
CID 154363048
4-(2-chlorophenyl)-2-methylsulfanylpyrimidine
CID 57263424
2-methylsulfanyl-4-[3-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrimidine
CID 18317248
4-(3-chlorophenyl)-5-(2,3-difluorophenyl)-1H-pyrazol-3-amine
CID 62648934
4-amino-6-(3-chlorophenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 14579964
6-(3-chlorophenyl)pyridin-2-amine
CID 61230327
4-chloro-6-(2-fluorophenyl)-2-methylsulfanylpyrimidine
CID 134110596
4-(2-methylphenyl)-2-methylsulfanylpyrimidine
CID 71185326
methyl 2-[3,5-dichloro-4-[5-(3-chlorophenyl)-1-hydroxy-4-(2-methylsulfanylpyrimidin-4-yl)imidazol-2-yl]phenoxy]acetate
CID 69034510
3-[6-amino-5-(2-methylsulfanylpyrimidin-4-yl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 58238249
4-(3-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-1H-pyrazol-3-amine
CID 82788626

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine?
The IUPAC name of 5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine (CID 160878709) is 5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine.
What is the SMILES notation for 5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine?
The canonical SMILES for 5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine is CSc1nccc(-c2nc(N)c(N)nc2-c2cccc(Cl)c2)n1.CSc1nccc(-c2nc3[nH]cnc3nc2-c2ccccc2F)n1.
What is the InChIKey of 5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine?
The InChIKey is SMTAMAGMYRZBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN6S.C15H13ClN6S/c1-24-16-18-7-6-11(21-16)13-12(9-4-2-3-5-10(9)17)22-14-15(23-13)20-8-19-14;1-23-15-19-6-5-10(20-15)12-11(21-13(17)14(18)22-12)8-3-2-4-9(16)7-8/h2-8H,1H3,(H,19,20,22,23);2-7H,1H3,(H2,17,21)(H2,18,22).
What are the key properties of 5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine?
5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine has a molecular weight of 683.20 g/mol, XLogP of 6.48, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)pyrazine-2,3-diamine;5-(2-fluorophenyl)-6-(2-methylsulfanylpyrimidin-4-yl)-1H-imidazo[4,5-b]pyrazine is sourced from PubChem (CID 160878709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).