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

C29H34F3N7O4 — CID 57391651

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

tert-butyl 1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 57391651) has the molecular formula C29H34F3N7O4 and a molecular weight of 601.63 g/mol. Its IUPAC name is tert-butyl 1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 57391651
• Molecular Formula: C29H34F3N7O4
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.26
• IUPAC Name: tert-butyl 1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)n3)c2)CC1
• InChI: InChI=1S/C29H34F3N7O4/c1-28(2,3)43-27(41)39-11-9-22-19(25(39)40)17-23(37(22)5)20-8-10-33-26(34-20)35-21-16-18(38-14-12-36(4)13-15-38)6-7-24(21)42-29(30,31)32/h6-8,10,16-17H,9,11-15H2,1-5H3,(H,33,34,35)
• InChIKey: XZIWPAQTNPWRMB-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 105.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	4.81
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 1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 57391651) is tert-butyl 1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

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

The canonical SMILES for tert-butyl 1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4C)CCN(C(=O)OC(C)(C)C)C5=O)n3)c2)CC1.

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

The InChIKey is XZIWPAQTNPWRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O4/c1-28(2,3)43-27(41)39-11-9-22-19(25(39)40)17-23(37(22)5)20-8-10-33-26(34-20)35-21-16-18(38-14-12-36(4)13-15-38)6-7-24(21)42-29(30,31)32/h6-8,10,16-17H,9,11-15H2,1-5H3,(H,33,34,35).

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

tert-butyl 1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 601.63 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-methyl-2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 57391651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).