2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide

C26H28F2N8O2 — CID 67477912

About 2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide

2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide (PubChem CID 67477912) has the molecular formula C26H28F2N8O2 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide
• PubChem CID: 67477912
• Molecular Formula: C26H28F2N8O2
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.23
• IUPAC Name: 2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide
• SMILES: CNc1ncnc2ccc(CNC(=O)c3cc(NCCN(C)C)nn(Cc4ccc(F)c(F)c4)c3=O)cc12
• InChI: InChI=1S/C26H28F2N8O2/c1-29-24-18-10-16(5-7-22(18)32-15-33-24)13-31-25(37)19-12-23(30-8-9-35(2)3)34-36(26(19)38)14-17-4-6-20(27)21(28)11-17/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H,30,34)(H,31,37)(H,29,32,33)
• InChIKey: IGGSLXGTGIVSTP-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 117.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide?

The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide (CID 67477912) is 2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide?

The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide is CNc1ncnc2ccc(CNC(=O)c3cc(NCCN(C)C)nn(Cc4ccc(F)c(F)c4)c3=O)cc12.

What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide?

The InChIKey is IGGSLXGTGIVSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8O2/c1-29-24-18-10-16(5-7-22(18)32-15-33-24)13-31-25(37)19-12-23(30-8-9-35(2)3)34-36(26(19)38)14-17-4-6-20(27)21(28)11-17/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H,30,34)(H,31,37)(H,29,32,33).

What are the key properties of 2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide?

2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide has a molecular weight of 522.56 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-difluorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-N-[[4-(methylamino)quinazolin-6-yl]methyl]-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 67477912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).