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

C34H36Cl2N8O4 — CID 170696197

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

6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 170696197) has the molecular formula C34H36Cl2N8O4 and a molecular weight of 691.62 g/mol. Its IUPAC name is 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 170696197
• Molecular Formula: C34H36Cl2N8O4
• Molecular Weight: 691.62 g/mol
• Exact Mass: 690.22
• IUPAC Name: 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4cc5c(=O)n(C)c(CNC[C@@H](C)O)nn5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H36Cl2N8O4/c1-19(45)14-37-17-28-42-44-18-21(13-27(44)34(47)43(28)2)32-31(36)24(11-12-39-32)23-5-4-6-25(30(23)35)26-9-7-20(33(41-26)48-3)15-38-16-22-8-10-29(46)40-22/h4-7,9,11-13,18-19,22,37-38,45H,8,10,14-17H2,1-3H3,(H,40,46)/t19-,22+/m1/s1
• InChIKey: KTKZUDUHPSMDTC-KNQAVFIVSA-N
• XLogP: 3.98
• TPSA: 147.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.62
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 170696197) is 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one.

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

The canonical SMILES for 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is COc1nc(-c2cccc(-c3ccnc(-c4cc5c(=O)n(C)c(CNC[C@@H](C)O)nn5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is KTKZUDUHPSMDTC-KNQAVFIVSA-N. The full InChI is InChI=1S/C34H36Cl2N8O4/c1-19(45)14-37-17-28-42-44-18-21(13-27(44)34(47)43(28)2)32-31(36)24(11-12-39-32)23-5-4-6-25(30(23)35)26-9-7-20(33(41-26)48-3)15-38-16-22-8-10-29(46)40-22/h4-7,9,11-13,18-19,22,37-38,45H,8,10,14-17H2,1-3H3,(H,40,46)/t19-,22+/m1/s1.

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

6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 691.62 g/mol, XLogP of 3.98, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 170696197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).