6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C34H36Cl2N8O3 — CID 170696658

About 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[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]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 170696658) has the molecular formula C34H36Cl2N8O3 and a molecular weight of 675.62 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]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[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]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 170696658
• Molecular Formula: C34H36Cl2N8O3
• Molecular Weight: 675.62 g/mol
• Exact Mass: 674.23
• IUPAC Name: 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: COc1nc(-c2cccc(-c3ccnc(-c4cc5c(=O)n(C)c(CNC(C)C)nn5c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H36Cl2N8O3/c1-19(2)39-17-28-42-44-18-21(14-27(44)34(46)43(28)3)32-31(36)24(12-13-38-32)23-6-5-7-25(30(23)35)26-10-8-20(33(41-26)47-4)15-37-16-22-9-11-29(45)40-22/h5-8,10,12-14,18-19,22,37,39H,9,11,15-17H2,1-4H3,(H,40,45)/t22-/m0/s1
• InChIKey: IBLRGUSIABDDPK-QFIPXVFZSA-N
• XLogP: 5.01
• TPSA: 127.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[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]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 170696658) is 6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[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]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[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]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is COc1nc(-c2cccc(-c3ccnc(-c4cc5c(=O)n(C)c(CNC(C)C)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]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is IBLRGUSIABDDPK-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H36Cl2N8O3/c1-19(2)39-17-28-42-44-18-21(14-27(44)34(46)43(28)3)32-31(36)24(12-13-38-32)23-6-5-7-25(30(23)35)26-10-8-20(33(41-26)47-4)15-37-16-22-9-11-29(45)40-22/h5-8,10,12-14,18-19,22,37,39H,9,11,15-17H2,1-4H3,(H,40,45)/t22-/m0/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]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[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]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 675.62 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 170696658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).