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

C31H29N9O2S — CID 68752816

IUPAC2-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1nc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C31H29N9O2S/c1-43(41,42)31-35-30-33-27(25(20-40(30)38-31)22-7-3-2-4-8-22)23-12-10-21(11-13-23)19-39-17-14-24(15-18-39)28-34-29(37-36-28)26-9-5-6-16-32-26/h2-13,16,20,24H,14-15,17-19H2,1H3,(H,34,36,37)
InChIKeyKHSLMVKNPXOWDM-UHFFFAOYSA-N
MW591.70 g/mol
LogP4.42
Rot. Bonds7

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

2-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 68752816) has the molecular formula C31H29N9O2S and a molecular weight of 591.70 g/mol. Its IUPAC name is 2-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-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-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID68752816
Molecular FormulaC31H29N9O2S
Molecular Weight591.70 g/mol
Exact Mass591.22
IUPAC Name2-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1nc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
InChIInChI=1S/C31H29N9O2S/c1-43(41,42)31-35-30-33-27(25(20-40(30)38-31)22-7-3-2-4-8-22)23-12-10-21(11-13-23)19-39-17-14-24(15-18-39)28-34-29(37-36-28)26-9-5-6-16-32-26/h2-13,16,20,24H,14-15,17-19H2,1H3,(H,34,36,37)
InChIKeyKHSLMVKNPXOWDM-UHFFFAOYSA-N
XLogP4.42
TPSA134.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.70
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-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-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-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-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68752816) is 2-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-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-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-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-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is CS(=O)(=O)c1nc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1.
What is the InChIKey of 2-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-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 KHSLMVKNPXOWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O2S/c1-43(41,42)31-35-30-33-27(25(20-40(30)38-31)22-7-3-2-4-8-22)23-12-10-21(11-13-23)19-39-17-14-24(15-18-39)28-34-29(37-36-28)26-9-5-6-16-32-26/h2-13,16,20,24H,14-15,17-19H2,1H3,(H,34,36,37).
What are the key properties of 2-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-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 591.70 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-phenyl-5-[4-[[4-(3-pyridin-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 68752816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).