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

C31H28N8 — CID 68755128

IUPAC2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine
SMILESCc1cccc(-c2n[nH]c(C3CN(Cc4ccc(-c5nc6nc(C)cn6cc5-c5ccccc5)cc4)C3)n2)n1
InChIInChI=1S/C31H28N8/c1-20-7-6-10-27(32-20)30-35-29(36-37-30)25-17-38(18-25)16-22-11-13-24(14-12-22)28-26(23-8-4-3-5-9-23)19-39-15-21(2)33-31(39)34-28/h3-15,19,25H,16-18H2,1-2H3,(H,35,36,37)
InChIKeyCIRLUEPNSNWHDA-UHFFFAOYSA-N
MW512.62 g/mol
LogP5.46
Rot. Bonds6

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

2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine (PubChem CID 68755128) has the molecular formula C31H28N8 and a molecular weight of 512.62 g/mol. Its IUPAC name is 2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine
PubChem CID68755128
Molecular FormulaC31H28N8
Molecular Weight512.62 g/mol
Exact Mass512.24
IUPAC Name2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine
SMILESCc1cccc(-c2n[nH]c(C3CN(Cc4ccc(-c5nc6nc(C)cn6cc5-c5ccccc5)cc4)C3)n2)n1
InChIInChI=1S/C31H28N8/c1-20-7-6-10-27(32-20)30-35-29(36-37-30)25-17-38(18-25)16-22-11-13-24(14-12-22)28-26(23-8-4-3-5-9-23)19-39-15-21(2)33-31(39)34-28/h3-15,19,25H,16-18H2,1-2H3,(H,35,36,37)
InChIKeyCIRLUEPNSNWHDA-UHFFFAOYSA-N
XLogP5.46
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine with MolForge

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Related Compounds

2-methyl-6-phenyl-7-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine
CID 70865119
5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenyl-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 91819633
3-ethyl-5-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylpyrazolo[1,5-a]pyrimidine
CID 68752679
2-methyl-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 46868852
6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 70865124
2-methyl-6-phenyl-5-[4-[[4-[3-[6-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 68752733
2-methyl-6-phenyl-5-[4-[[4-[3-[4-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 68753813
2-methyl-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine
CID 168810806
4-methyl-11-phenyl-12-[4-[[4-(3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 58034776
6-(4-fluorophenyl)-7-[4-[[4-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyrimidine
CID 68753326
5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine
CID 123855538
4-methyl-11-phenyl-12-[4-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 58034370

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine?
The IUPAC name of 2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine (CID 68755128) is 2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine.
What is the SMILES notation for 2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine?
The canonical SMILES for 2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine is Cc1cccc(-c2n[nH]c(C3CN(Cc4ccc(-c5nc6nc(C)cn6cc5-c5ccccc5)cc4)C3)n2)n1.
What is the InChIKey of 2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine?
The InChIKey is CIRLUEPNSNWHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8/c1-20-7-6-10-27(32-20)30-35-29(36-37-30)25-17-38(18-25)16-22-11-13-24(14-12-22)28-26(23-8-4-3-5-9-23)19-39-15-21(2)33-31(39)34-28/h3-15,19,25H,16-18H2,1-2H3,(H,35,36,37).
What are the key properties of 2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine?
2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine has a molecular weight of 512.62 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[4-[[3-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]azetidin-1-yl]methyl]phenyl]-6-phenylimidazo[1,2-a]pyrimidine is sourced from PubChem (CID 68755128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).