2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one

C29H29F3N8O2 — CID 165400902

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one (PubChem CID 165400902) has the molecular formula C29H29F3N8O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one
• PubChem CID: 165400902
• Molecular Formula: C29H29F3N8O2
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.24
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc1)CC(=O)N2C
• InChI: InChI=1S/C29H29F3N8O2/c1-16(2)40-13-21(29(30,31)32)36-26(40)19-7-5-17(6-8-19)12-39-14-22(41)38(3)20-11-33-25(37-27(20)39)23-24(18-9-10-18)34-15-35-28(23)42-4/h5-8,11,13,15-16,18H,9-10,12,14H2,1-4H3
• InChIKey: MPZPLBUZHIMZBR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 102.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one (CID 165400902) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one is COc1ncnc(C2CC2)c1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc1)CC(=O)N2C.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?

The InChIKey is MPZPLBUZHIMZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O2/c1-16(2)40-13-21(29(30,31)32)36-26(40)19-7-5-17(6-8-19)12-39-14-22(41)38(3)20-11-33-25(37-27(20)39)23-24(18-9-10-18)34-15-35-28(23)42-4/h5-8,11,13,15-16,18H,9-10,12,14H2,1-4H3.

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one has a molecular weight of 578.60 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-pteridin-6-one is sourced from PubChem (CID 165400902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).