[5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol

C51H60N12O6 — CID 137400195

About [5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol

[5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol (PubChem CID 137400195) has the molecular formula C51H60N12O6 and a molecular weight of 937.12 g/mol. Its IUPAC name is [5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol.

Molecular Properties

• Compound Name: [5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
• PubChem CID: 137400195
• Molecular Formula: C51H60N12O6
• Molecular Weight: 937.12 g/mol
• Exact Mass: 936.48
• IUPAC Name: [5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol
• SMILES: COc1cc(OC2CCN(C)C2)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(COCOc2cc(OC4CCN(C)CC4)ccc2Nc2nccc(-c4cnc5c(c4)C(C)(CO)CN5)n2)CN3)n1
• InChI: InChI=1S/C51H60N12O6/c1-50(29-64)27-56-46-38(50)20-32(24-54-46)40-10-16-53-49(59-40)61-43-9-7-36(68-34-12-17-62(3)18-13-34)23-45(43)67-31-66-30-51(2)28-57-47-39(51)21-33(25-55-47)41-11-15-52-48(58-41)60-42-8-6-35(22-44(42)65-5)69-37-14-19-63(4)26-37/h6-11,15-16,20-25,34,37,64H,12-14,17-19,26-31H2,1-5H3,(H,54,56)(H,55,57)(H,52,58,60)(H,53,59,61)
• InChIKey: ZILARFLDIXUODO-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 198.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.12
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol?

The IUPAC name of [5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol (CID 137400195) is [5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol.

What is the SMILES notation for [5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol?

The canonical SMILES for [5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol is COc1cc(OC2CCN(C)C2)ccc1Nc1nccc(-c2cnc3c(c2)C(C)(COCOc2cc(OC4CCN(C)CC4)ccc2Nc2nccc(-c4cnc5c(c4)C(C)(CO)CN5)n2)CN3)n1.

What is the InChIKey of [5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol?

The InChIKey is ZILARFLDIXUODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N12O6/c1-50(29-64)27-56-46-38(50)20-32(24-54-46)40-10-16-53-49(59-40)61-43-9-7-36(68-34-12-17-62(3)18-13-34)23-45(43)67-31-66-30-51(2)28-57-47-39(51)21-33(25-55-47)41-11-15-52-48(58-41)60-42-8-6-35(22-44(42)65-5)69-37-14-19-63(4)26-37/h6-11,15-16,20-25,34,37,64H,12-14,17-19,26-31H2,1-5H3,(H,54,56)(H,55,57)(H,52,58,60)(H,53,59,61).

What are the key properties of [5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol?

[5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol has a molecular weight of 937.12 g/mol, XLogP of 6.85, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[2-[[5-[2-[2-methoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methoxymethoxy]-4-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-3-yl]methanol is sourced from PubChem (CID 137400195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).