2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride

C36H39Cl2F3N8O3 — CID 118452169

About 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride

2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride (PubChem CID 118452169) has the molecular formula C36H39Cl2F3N8O3 and a molecular weight of 759.66 g/mol. Its IUPAC name is 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride
• PubChem CID: 118452169
• Molecular Formula: C36H39Cl2F3N8O3
• Molecular Weight: 759.66 g/mol
• Exact Mass: 758.25
• IUPAC Name: 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride
• SMILES: Cl.Cl.Cn1c(-c2nc(N)ncc2C#Cc2cccc(CC(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)c2)cc2c1CCNC2=O
• InChI: InChI=1S/C36H37F3N8O3.2ClH/c1-45-30-9-10-41-34(50)28(30)20-31(45)33-25(21-42-35(40)44-33)6-5-23-3-2-4-24(17-23)18-32(49)43-27-8-7-26(29(19-27)36(37,38)39)22-47-13-11-46(12-14-47)15-16-48;;/h2-4,7-8,17,19-21,48H,9-16,18,22H2,1H3,(H,41,50)(H,43,49)(H2,40,42,44);2*1H
• InChIKey: QBXDBIUJCVXKBS-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 141.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.66
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride?

The IUPAC name of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride (CID 118452169) is 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride.

What is the SMILES notation for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride?

The canonical SMILES for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride is Cl.Cl.Cn1c(-c2nc(N)ncc2C#Cc2cccc(CC(=O)Nc3ccc(CN4CCN(CCO)CC4)c(C(F)(F)F)c3)c2)cc2c1CCNC2=O.

What is the InChIKey of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride?

The InChIKey is QBXDBIUJCVXKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N8O3.2ClH/c1-45-30-9-10-41-34(50)28(30)20-31(45)33-25(21-42-35(40)44-33)6-5-23-3-2-4-24(17-23)18-32(49)43-27-8-7-26(29(19-27)36(37,38)39)22-47-13-11-46(12-14-47)15-16-48;;/h2-4,7-8,17,19-21,48H,9-16,18,22H2,1H3,(H,41,50)(H,43,49)(H2,40,42,44);2*1H.

What are the key properties of 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride?

2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride has a molecular weight of 759.66 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-amino-4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-2-yl)pyrimidin-5-yl]ethynyl]phenyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]acetamide;dihydrochloride is sourced from PubChem (CID 118452169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).