2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole

C33H30F3N7O2 — CID 170973137

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole
SMILESCOc1ccc2c3cnc(-c4c(OC)ncnc4C4CC4)nc3n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2c1
InChIInChI=1S/C33H30F3N7O2/c1-18(2)42-16-26(33(34,35)36)40-30(42)21-7-5-19(6-8-21)15-43-25-13-22(44-3)11-12-23(25)24-14-37-29(41-31(24)43)27-28(20-9-10-20)38-17-39-32(27)45-4/h5-8,11-14,16-18,20H,9-10,15H2,1-4H3
InChIKeyWRKLQOHTAKAALV-UHFFFAOYSA-N
MW613.64 g/mol
LogP7.45
Rot. Bonds8

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole (PubChem CID 170973137) has the molecular formula C33H30F3N7O2 and a molecular weight of 613.64 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole
PubChem CID170973137
Molecular FormulaC33H30F3N7O2
Molecular Weight613.64 g/mol
Exact Mass613.24
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole
SMILESCOc1ccc2c3cnc(-c4c(OC)ncnc4C4CC4)nc3n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2c1
InChIInChI=1S/C33H30F3N7O2/c1-18(2)42-16-26(33(34,35)36)40-30(42)21-7-5-19(6-8-21)15-43-25-13-22(44-3)11-12-23(25)24-14-37-29(41-31(24)43)27-28(20-9-10-20)38-17-39-32(27)45-4/h5-8,11-14,16-18,20H,9-10,15H2,1-4H3
InChIKeyWRKLQOHTAKAALV-UHFFFAOYSA-N
XLogP7.45
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole (CID 170973137) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole is COc1ccc2c3cnc(-c4c(OC)ncnc4C4CC4)nc3n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2c1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole?
The InChIKey is WRKLQOHTAKAALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O2/c1-18(2)42-16-26(33(34,35)36)40-30(42)21-7-5-19(6-8-21)15-43-25-13-22(44-3)11-12-23(25)24-14-37-29(41-31(24)43)27-28(20-9-10-20)38-17-39-32(27)45-4/h5-8,11-14,16-18,20H,9-10,15H2,1-4H3.
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole has a molecular weight of 613.64 g/mol, XLogP of 7.45, 8 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)-7-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole is sourced from PubChem (CID 170973137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).