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

C35H37Cl2N7O3 — CID 166693702

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

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 166693702) has the molecular formula C35H37Cl2N7O3 and a molecular weight of 674.63 g/mol. Its IUPAC name is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 166693702
• Molecular Formula: C35H37Cl2N7O3
• Molecular Weight: 674.63 g/mol
• Exact Mass: 673.23
• IUPAC Name: 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CNC(C)C)nn5c4)c3Cl)c2Cl)ccc1CN(C)[C@H]1CCC(=O)N1
• InChI: InChI=1S/C35H37Cl2N7O3/c1-20(2)38-17-30-41-44-19-22(16-28(44)35(46)43(30)4)23-8-6-9-24(32(23)36)25-10-7-11-26(33(25)37)27-13-12-21(34(39-27)47-5)18-42(3)29-14-15-31(45)40-29/h6-13,16,19-20,29,38H,14-15,17-18H2,1-5H3,(H,40,45)/t29-/m0/s1
• InChIKey: VTZSRNRGDCUYTK-LJAQVGFWSA-N
• XLogP: 5.91
• TPSA: 105.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 166693702) is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[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-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CNC(C)C)nn5c4)c3Cl)c2Cl)ccc1CN(C)[C@H]1CCC(=O)N1.

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

The InChIKey is VTZSRNRGDCUYTK-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H37Cl2N7O3/c1-20(2)38-17-30-41-44-19-22(16-28(44)35(46)43(30)4)23-8-6-9-24(32(23)36)25-10-7-11-26(33(25)37)27-13-12-21(34(39-27)47-5)18-42(3)29-14-15-31(45)40-29/h6-13,16,19-20,29,38H,14-15,17-18H2,1-5H3,(H,40,45)/t29-/m0/s1.

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

6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 674.63 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-3-methyl-2-[(propan-2-ylamino)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 166693702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).