6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one

C37H39Cl2N7O4 — CID 168723348

About 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 168723348) has the molecular formula C37H39Cl2N7O4 and a molecular weight of 716.67 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 168723348
• Molecular Formula: C37H39Cl2N7O4
• Molecular Weight: 716.67 g/mol
• Exact Mass: 715.24
• IUPAC Name: 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CNC6CC(C)(O)C6)nn5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H39Cl2N7O4/c1-37(49)15-24(16-37)41-19-31-44-46-20-22(14-30(46)36(48)45(31)2)25-6-4-7-26(33(25)38)27-8-5-9-28(34(27)39)29-12-10-21(35(43-29)50-3)17-40-18-23-11-13-32(47)42-23/h4-10,12,14,20,23-24,40-41,49H,11,13,15-19H2,1-3H3,(H,42,47)/t23-,24?,37?/m0/s1
• InChIKey: ZQSUBMHVHGZQRK-KZWKICMPSA-N
• XLogP: 5.12
• TPSA: 134.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 168723348) is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CNC6CC(C)(O)C6)nn5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is ZQSUBMHVHGZQRK-KZWKICMPSA-N. The full InChI is InChI=1S/C37H39Cl2N7O4/c1-37(49)15-24(16-37)41-19-31-44-46-20-22(14-30(46)36(48)45(31)2)25-6-4-7-26(33(25)38)27-8-5-9-28(34(27)39)29-12-10-21(35(43-29)50-3)17-40-18-23-11-13-32(47)42-23/h4-10,12,14,20,23-24,40-41,49H,11,13,15-19H2,1-3H3,(H,42,47)/t23-,24?,37?/m0/s1.

What are the key properties of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 716.67 g/mol, XLogP of 5.12, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 168723348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).