2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole

C33H30F3N7O — CID 170973166

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole (PubChem CID 170973166) has the molecular formula C33H30F3N7O and a molecular weight of 597.65 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole.

Molecular Properties

• Compound Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole
• PubChem CID: 170973166
• Molecular Formula: C33H30F3N7O
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.25
• IUPAC Name: 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole
• SMILES: COc1ncnc(C2CC2)c1-c1ncc2c3ccccc3n([C@@H](C)c3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
• InChI: InChI=1S/C33H30F3N7O/c1-18(2)42-16-26(33(34,35)36)40-30(42)22-13-9-20(10-14-22)19(3)43-25-8-6-5-7-23(25)24-15-37-29(41-31(24)43)27-28(21-11-12-21)38-17-39-32(27)44-4/h5-10,13-19,21H,11-12H2,1-4H3/t19-/m0/s1
• InChIKey: MBRWNUSKJVDWCS-IBGZPJMESA-N
• XLogP: 8.00
• TPSA: 83.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole?

The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole (CID 170973166) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole.

What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole?

The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole is COc1ncnc(C2CC2)c1-c1ncc2c3ccccc3n([C@@H](C)c3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1.

What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole?

The InChIKey is MBRWNUSKJVDWCS-IBGZPJMESA-N. The full InChI is InChI=1S/C33H30F3N7O/c1-18(2)42-16-26(33(34,35)36)40-30(42)22-13-9-20(10-14-22)19(3)43-25-8-6-5-7-23(25)24-15-37-29(41-31(24)43)27-28(21-11-12-21)38-17-39-32(27)44-4/h5-10,13-19,21H,11-12H2,1-4H3/t19-/m0/s1.

What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole?

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole has a molecular weight of 597.65 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[(1S)-1-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]pyrimido[4,5-b]indole is sourced from PubChem (CID 170973166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).