tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C30H33F6N7O4 — CID 86665145

About tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 86665145) has the molecular formula C30H33F6N7O4 and a molecular weight of 669.63 g/mol. Its IUPAC name is tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 86665145
• Molecular Formula: C30H33F6N7O4
• Molecular Weight: 669.63 g/mol
• Exact Mass: 669.25
• IUPAC Name: tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CC(F)(F)F)CCN(C(=O)OC(C)(C)C)C5=O)n3)c2)CC1
• InChI: InChI=1S/C30H33F6N7O4/c1-28(2,3)47-27(45)42-10-8-22-19(25(42)44)16-23(43(22)17-29(31,32)33)20-7-9-37-26(38-20)39-21-15-18(41-13-11-40(4)12-14-41)5-6-24(21)46-30(34,35)36/h5-7,9,15-16H,8,10-14,17H2,1-4H3,(H,37,38,39)
• InChIKey: DHUNLCXTGVJHCM-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 105.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 86665145) is tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CC(F)(F)F)CCN(C(=O)OC(C)(C)C)C5=O)n3)c2)CC1.

What is the InChIKey of tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The InChIKey is DHUNLCXTGVJHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N7O4/c1-28(2,3)47-27(45)42-10-8-22-19(25(42)44)16-23(43(22)17-29(31,32)33)20-7-9-37-26(38-20)39-21-15-18(41-13-11-40(4)12-14-41)5-6-24(21)46-30(34,35)36/h5-7,9,15-16H,8,10-14,17H2,1-4H3,(H,37,38,39).

What are the key properties of tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 669.63 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 86665145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).