2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C30H27F2N9O3 — CID 166757386

About 2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 166757386) has the molecular formula C30H27F2N9O3 and a molecular weight of 599.60 g/mol. Its IUPAC name is 2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• PubChem CID: 166757386
• Molecular Formula: C30H27F2N9O3
• Molecular Weight: 599.60 g/mol
• Exact Mass: 599.22
• IUPAC Name: 2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• SMILES: COc1ccc(CNc2nc(-c3ncco3)c(C)c3nc(C=Cc4ccc5c(c4)nnn5C4CC(F)(F)C4)nn23)c(OC)c1
• InChI: InChI=1S/C30H27F2N9O3/c1-17-26(28-33-10-11-44-28)36-29(34-16-19-6-7-21(42-2)13-24(19)43-3)41-27(17)35-25(38-41)9-5-18-4-8-23-22(12-18)37-39-40(23)20-14-30(31,32)15-20/h4-13,20H,14-16H2,1-3H3,(H,34,36)
• InChIKey: SFXAWKZMLUAQMH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 130.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The IUPAC name of 2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 166757386) is 2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

What is the SMILES notation for 2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The canonical SMILES for 2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COc1ccc(CNc2nc(-c3ncco3)c(C)c3nc(C=Cc4ccc5c(c4)nnn5C4CC(F)(F)C4)nn23)c(OC)c1.

What is the InChIKey of 2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The InChIKey is SFXAWKZMLUAQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N9O3/c1-17-26(28-33-10-11-44-28)36-29(34-16-19-6-7-21(42-2)13-24(19)43-3)41-27(17)35-25(38-41)9-5-18-4-8-23-22(12-18)37-39-40(23)20-14-30(31,32)15-20/h4-13,20H,14-16H2,1-3H3,(H,34,36).

What are the key properties of 2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 599.60 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(3,3-difluorocyclobutyl)benzotriazol-5-yl]ethenyl]-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 166757386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).