6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine

C29H29F3N8O2 — CID 150005680

About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 150005680) has the molecular formula C29H29F3N8O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine
• PubChem CID: 150005680
• Molecular Formula: C29H29F3N8O2
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.24
• IUPAC Name: 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2c(OC)nn([C@@H](C)c3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
• InChI: InChI=1S/C29H29F3N8O2/c1-15(2)39-13-21(29(30,31)32)36-25(39)19-10-6-17(7-11-19)16(3)40-26-20(27(38-40)41-4)12-33-24(37-26)22-23(18-8-9-18)34-14-35-28(22)42-5/h6-7,10-16,18H,8-9H2,1-5H3/t16-/m0/s1
• InChIKey: DCFMVSSQOXMKHU-INIZCTEOSA-N
• XLogP: 6.25
• TPSA: 105.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine?

The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine (CID 150005680) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine.

What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine?

The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2c(OC)nn([C@@H](C)c3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1.

What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine?

The InChIKey is DCFMVSSQOXMKHU-INIZCTEOSA-N. The full InChI is InChI=1S/C29H29F3N8O2/c1-15(2)39-13-21(29(30,31)32)36-25(39)19-10-6-17(7-11-19)16(3)40-26-20(27(38-40)41-4)12-33-24(37-26)22-23(18-8-9-18)34-14-35-28(22)42-5/h6-7,10-16,18H,8-9H2,1-5H3/t16-/m0/s1.

What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine?

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 578.60 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-3-methoxy-1-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 150005680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).