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

C38H41Cl2N7O4 — CID 166692972

About 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(4-hydroxycyclohexyl)amino]methyl]-3-methylpyrrolo[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]-2-[[(4-hydroxycyclohexyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 166692972) has the molecular formula C38H41Cl2N7O4 and a molecular weight of 730.70 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]-2-[[(4-hydroxycyclohexyl)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-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(4-hydroxycyclohexyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 166692972
• Molecular Formula: C38H41Cl2N7O4
• Molecular Weight: 730.70 g/mol
• Exact Mass: 729.26
• IUPAC Name: 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(4-hydroxycyclohexyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CNC6CCC(O)CC6)nn5c4)c3Cl)c2Cl)ccc1CN(C)[C@H]1CCC(=O)N1
• InChI: InChI=1S/C38H41Cl2N7O4/c1-45(32-16-17-34(49)43-32)20-22-10-15-30(42-37(22)51-3)29-9-5-8-28(36(29)40)27-7-4-6-26(35(27)39)23-18-31-38(50)46(2)33(44-47(31)21-23)19-41-24-11-13-25(48)14-12-24/h4-10,15,18,21,24-25,32,41,48H,11-14,16-17,19-20H2,1-3H3,(H,43,49)/t24?,25?,32-/m0/s1
• InChIKey: DFFUNGQZPRHXLM-ZPBULCBRSA-N
• XLogP: 5.81
• TPSA: 126.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.70
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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]-2-[[(4-hydroxycyclohexyl)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-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(4-hydroxycyclohexyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 166692972) is 6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(4-hydroxycyclohexyl)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-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(4-hydroxycyclohexyl)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-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(4-hydroxycyclohexyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(=O)n(C)c(CNC6CCC(O)CC6)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]-2-[[(4-hydroxycyclohexyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is DFFUNGQZPRHXLM-ZPBULCBRSA-N. The full InChI is InChI=1S/C38H41Cl2N7O4/c1-45(32-16-17-34(49)43-32)20-22-10-15-30(42-37(22)51-3)29-9-5-8-28(36(29)40)27-7-4-6-26(35(27)39)23-18-31-38(50)46(2)33(44-47(31)21-23)19-41-24-11-13-25(48)14-12-24/h4-10,15,18,21,24-25,32,41,48H,11-14,16-17,19-20H2,1-3H3,(H,43,49)/t24?,25?,32-/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]-2-[[(4-hydroxycyclohexyl)amino]methyl]-3-methylpyrrolo[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]-2-[[(4-hydroxycyclohexyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 730.70 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 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-[[methyl-[(2S)-5-oxopyrrolidin-2-yl]amino]methyl]-2-pyridinyl]phenyl]phenyl]-2-[[(4-hydroxycyclohexyl)amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 166692972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).