2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine

C29H27F3N8O — CID 175781295

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine (PubChem CID 175781295) has the molecular formula C29H27F3N8O and a molecular weight of 560.58 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine
• PubChem CID: 175781295
• Molecular Formula: C29H27F3N8O
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2[nH]cc(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CN(C)C4)cc3)c2n1
• InChI: InChI=1S/C29H27F3N8O/c1-39-12-20(13-39)40-14-22(29(30,31)32)37-27(40)18-5-3-16(4-6-18)9-19-10-33-21-11-34-26(38-24(19)21)23-25(17-7-8-17)35-15-36-28(23)41-2/h3-6,10-11,14-15,17,20,33H,7-9,12-13H2,1-2H3
• InChIKey: KLHPGHSUNVSVCU-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine (CID 175781295) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2[nH]cc(Cc3ccc(-c4nc(C(F)(F)F)cn4C4CN(C)C4)cc3)c2n1.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine?

The InChIKey is KLHPGHSUNVSVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O/c1-39-12-20(13-39)40-14-22(29(30,31)32)37-27(40)18-5-3-16(4-6-18)9-19-10-33-21-11-34-26(38-24(19)21)23-25(17-7-8-17)35-15-36-28(23)41-2/h3-6,10-11,14-15,17,20,33H,7-9,12-13H2,1-2H3.

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 560.58 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-[[4-[1-(1-methylazetidin-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 175781295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).