2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C30H27N9 — CID 68751733

IUPAC2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CC(c5nc(-c6ccccn6)n[nH]5)C4)cc3)c(-c3ccccc3)c(C)n2n1
InChIInChI=1S/C30H27N9/c1-19-26(22-8-4-3-5-9-22)27(33-30-32-20(2)37-39(19)30)23-13-11-21(12-14-23)16-38-17-24(18-38)28-34-29(36-35-28)25-10-6-7-15-31-25/h3-15,24H,16-18H2,1-2H3,(H,34,35,36)
InChIKeyHQOKBRLITOLGHO-UHFFFAOYSA-N
MW513.61 g/mol
LogP4.85
Rot. Bonds6

About 2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 68751733) has the molecular formula C30H27N9 and a molecular weight of 513.61 g/mol. Its IUPAC name is 2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID68751733
Molecular FormulaC30H27N9
Molecular Weight513.61 g/mol
Exact Mass513.24
IUPAC Name2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2nc(-c3ccc(CN4CC(c5nc(-c6ccccn6)n[nH]5)C4)cc3)c(-c3ccccc3)c(C)n2n1
InChIInChI=1S/C30H27N9/c1-19-26(22-8-4-3-5-9-22)27(33-30-32-20(2)37-39(19)30)23-13-11-21(12-14-23)16-38-17-24(18-38)28-34-29(36-35-28)25-10-6-7-15-31-25/h3-15,24H,16-18H2,1-2H3,(H,34,35,36)
InChIKeyHQOKBRLITOLGHO-UHFFFAOYSA-N
XLogP4.85
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.61
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-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 2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 68751733) is 2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2nc(-c3ccc(CN4CC(c5nc(-c6ccccn6)n[nH]5)C4)cc3)c(-c3ccccc3)c(C)n2n1.
What is the InChIKey of 2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is HQOKBRLITOLGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N9/c1-19-26(22-8-4-3-5-9-22)27(33-30-32-20(2)37-39(19)30)23-13-11-21(12-14-23)16-38-17-24(18-38)28-34-29(36-35-28)25-10-6-7-15-31-25/h3-15,24H,16-18H2,1-2H3,(H,34,35,36).
What are the key properties of 2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 513.61 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-6-phenyl-5-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68751733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).