butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate

C35H37F2N7O4 — CID 59208082

About butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate

butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate (PubChem CID 59208082) has the molecular formula C35H37F2N7O4 and a molecular weight of 657.72 g/mol. Its IUPAC name is butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate.

Molecular Properties

• Compound Name: butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate
• PubChem CID: 59208082
• Molecular Formula: C35H37F2N7O4
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.29
• IUPAC Name: butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate
• SMILES: CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cc1
• InChI: InChI=1S/C35H37F2N7O4/c1-5-6-18-48-33(46)22-12-14-24(15-13-22)40-32(45)23-11-10-21(2)25(19-23)29-26-20-39-35(47)44(30-27(36)8-7-9-28(30)37)31(26)42-34(41-29)38-16-17-43(3)4/h7-15,19H,5-6,16-18,20H2,1-4H3,(H,39,47)(H,40,45)(H,38,41,42)
• InChIKey: ZSWQJWWYCWOCMX-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate?

The IUPAC name of butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate (CID 59208082) is butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate.

What is the SMILES notation for butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate?

The canonical SMILES for butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c(-c3nc(NCCN(C)C)nc4c3CNC(=O)N4c3c(F)cccc3F)c2)cc1.

What is the InChIKey of butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate?

The InChIKey is ZSWQJWWYCWOCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N7O4/c1-5-6-18-48-33(46)22-12-14-24(15-13-22)40-32(45)23-11-10-21(2)25(19-23)29-26-20-39-35(47)44(30-27(36)8-7-9-28(30)37)31(26)42-34(41-29)38-16-17-43(3)4/h7-15,19H,5-6,16-18,20H2,1-4H3,(H,39,47)(H,40,45)(H,38,41,42).

What are the key properties of butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate?

butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate has a molecular weight of 657.72 g/mol, XLogP of 6.27, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoyl]amino]benzoate is sourced from PubChem (CID 59208082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).