2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C30H28N10S — CID 46868993

IUPAC2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6cnccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C30H28N10S/c1-41-30-35-29-33-26(24(19-40(29)38-30)21-5-3-2-4-6-21)22-9-7-20(8-10-22)18-39-15-11-23(12-16-39)27-34-28(37-36-27)25-17-31-13-14-32-25/h2-10,13-14,17,19,23H,11-12,15-16,18H2,1H3,(H,34,36,37)
InChIKeySEIIYUCYULPFJQ-UHFFFAOYSA-N
MW560.69 g/mol
LogP5.13
Rot. Bonds7

About 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46868993) has the molecular formula C30H28N10S and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46868993
Molecular FormulaC30H28N10S
Molecular Weight560.69 g/mol
Exact Mass560.22
IUPAC Name2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCSc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6cnccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C30H28N10S/c1-41-30-35-29-33-26(24(19-40(29)38-30)21-5-3-2-4-6-21)22-9-7-20(8-10-22)18-39-15-11-23(12-16-39)27-34-28(37-36-27)25-17-31-13-14-32-25/h2-10,13-14,17,19,23H,11-12,15-16,18H2,1H3,(H,34,36,37)
InChIKeySEIIYUCYULPFJQ-UHFFFAOYSA-N
XLogP5.13
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46868993) is 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is CSc1nc2nc(-c3ccc(CN4CCC(c5nc(-c6cnccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SEIIYUCYULPFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N10S/c1-41-30-35-29-33-26(24(19-40(29)38-30)21-5-3-2-4-6-21)22-9-7-20(8-10-22)18-39-15-11-23(12-16-39)27-34-28(37-36-27)25-17-31-13-14-32-25/h2-10,13-14,17,19,23H,11-12,15-16,18H2,1H3,(H,34,36,37).
What are the key properties of 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 560.69 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-phenyl-5-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46868993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).