4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide

C33H34N8O3 — CID 118452059

About 4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide

4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 118452059) has the molecular formula C33H34N8O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is 4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide
• PubChem CID: 118452059
• Molecular Formula: C33H34N8O3
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.28
• IUPAC Name: 4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide
• SMILES: CN(C)CCNC(=O)c1ccc(NC(=O)Cc2cccc(C#Cc3cnc(N)nc3-c3cc4c(n3C)CCNC4=O)c2)cc1
• InChI: InChI=1S/C33H34N8O3/c1-40(2)16-15-36-31(43)23-9-11-25(12-10-23)38-29(42)18-22-6-4-5-21(17-22)7-8-24-20-37-33(34)39-30(24)28-19-26-27(41(28)3)13-14-35-32(26)44/h4-6,9-12,17,19-20H,13-16,18H2,1-3H3,(H,35,44)(H,36,43)(H,38,42)(H2,34,37,39)
• InChIKey: ZGTSRNHIZRAFRA-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 147.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide?

The IUPAC name of 4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide (CID 118452059) is 4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide.

What is the SMILES notation for 4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide?

The canonical SMILES for 4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccc(NC(=O)Cc2cccc(C#Cc3cnc(N)nc3-c3cc4c(n3C)CCNC4=O)c2)cc1.

What is the InChIKey of 4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide?

The InChIKey is ZGTSRNHIZRAFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O3/c1-40(2)16-15-36-31(43)23-9-11-25(12-10-23)38-29(42)18-22-6-4-5-21(17-22)7-8-24-20-37-33(34)39-30(24)28-19-26-27(41(28)3)13-14-35-32(26)44/h4-6,9-12,17,19-20H,13-16,18H2,1-3H3,(H,35,44)(H,36,43)(H,38,42)(H2,34,37,39).

What are the key properties of 4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide?

4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 590.69 g/mol, XLogP of 2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[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]acetyl]amino]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 118452059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).