2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol

C52H56N10O5 — CID 118915275

About 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol

2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol (PubChem CID 118915275) has the molecular formula C52H56N10O5 and a molecular weight of 901.09 g/mol. Its IUPAC name is 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol
• PubChem CID: 118915275
• Molecular Formula: C52H56N10O5
• Molecular Weight: 901.09 g/mol
• Exact Mass: 900.44
• IUPAC Name: 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol
• SMILES: COc1cc(C2CCN(CC(O)N(c3ncc4ccc(-c5ccccc5OC)n4n3)c3ccc(C4CCNCC4)cc3OC)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
• InChI: InChI=1S/C52H56N10O5/c1-64-46-11-7-5-9-40(46)43-19-15-38-31-54-51(57-61(38)43)56-42-17-13-36(29-48(42)66-3)35-23-27-59(28-24-35)33-50(63)60(45-18-14-37(30-49(45)67-4)34-21-25-53-26-22-34)52-55-32-39-16-20-44(62(39)58-52)41-10-6-8-12-47(41)65-2/h5-20,29-32,34-35,50,53,63H,21-28,33H2,1-4H3,(H,56,57)
• InChIKey: HUFPNOFVXRFGFN-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 148.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.09
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol?

The IUPAC name of 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol (CID 118915275) is 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol.

What is the SMILES notation for 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol?

The canonical SMILES for 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol is COc1cc(C2CCN(CC(O)N(c3ncc4ccc(-c5ccccc5OC)n4n3)c3ccc(C4CCNCC4)cc3OC)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1.

What is the InChIKey of 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol?

The InChIKey is HUFPNOFVXRFGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N10O5/c1-64-46-11-7-5-9-40(46)43-19-15-38-31-54-51(57-61(38)43)56-42-17-13-36(29-48(42)66-3)35-23-27-59(28-24-35)33-50(63)60(45-18-14-37(30-49(45)67-4)34-21-25-53-26-22-34)52-55-32-39-16-20-44(62(39)58-52)41-10-6-8-12-47(41)65-2/h5-20,29-32,34-35,50,53,63H,21-28,33H2,1-4H3,(H,56,57).

What are the key properties of 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol?

2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol has a molecular weight of 901.09 g/mol, XLogP of 8.69, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-methoxy-4-[[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]-1-(2-methoxy-N-[7-(2-methoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-piperidin-4-ylanilino)ethanol is sourced from PubChem (CID 118915275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).