2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

C56H44F4N12O3S2 — CID 135243166

About 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 135243166) has the molecular formula C56H44F4N12O3S2 and a molecular weight of 1073.17 g/mol. Its IUPAC name is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 135243166
• Molecular Formula: C56H44F4N12O3S2
• Molecular Weight: 1073.17 g/mol
• Exact Mass: 1072.30
• IUPAC Name: 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
• SMILES: Nc1ncnc2ccc(-c3ccc(CNc4ncc(OCCc5cc6c(c(NCc7ccc(-c8ccc9ncnc(N)c9c8)s7)n5)C(=O)N(Cc5ccc(F)c(F)c5)CC6)cc4C(=O)NCc4ccc(F)c(F)c4)s3)cc12
• InChI: InChI=1S/C56H44F4N12O3S2/c57-42-7-1-30(17-44(42)59)23-66-55(73)41-22-36(24-63-53(41)64-25-37-5-11-48(76-37)32-3-9-46-39(20-32)51(61)69-28-67-46)75-16-14-35-19-34-13-15-72(27-31-2-8-43(58)45(60)18-31)56(74)50(34)54(71-35)65-26-38-6-12-49(77-38)33-4-10-47-40(21-33)52(62)70-29-68-47/h1-12,17-22,24,28-29H,13-16,23,25-27H2,(H,63,64)(H,65,71)(H,66,73)(H2,61,67,69)(H2,62,68,70)
• InChIKey: VJDDEEMWYFHYPA-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 212.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.17
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 135243166) is 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is Nc1ncnc2ccc(-c3ccc(CNc4ncc(OCCc5cc6c(c(NCc7ccc(-c8ccc9ncnc(N)c9c8)s7)n5)C(=O)N(Cc5ccc(F)c(F)c5)CC6)cc4C(=O)NCc4ccc(F)c(F)c4)s3)cc12.

What is the InChIKey of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?

The InChIKey is VJDDEEMWYFHYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44F4N12O3S2/c57-42-7-1-30(17-44(42)59)23-66-55(73)41-22-36(24-63-53(41)64-25-37-5-11-48(76-37)32-3-9-46-39(20-32)51(61)69-28-67-46)75-16-14-35-19-34-13-15-72(27-31-2-8-43(58)45(60)18-31)56(74)50(34)54(71-35)65-26-38-6-12-49(77-38)33-4-10-47-40(21-33)52(62)70-29-68-47/h1-12,17-22,24,28-29H,13-16,23,25-27H2,(H,63,64)(H,65,71)(H,66,73)(H2,61,67,69)(H2,62,68,70).

What are the key properties of 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide?

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 1073.17 g/mol, XLogP of 10.52, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-[2-[1-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-7-[(3,4-difluorophenyl)methyl]-8-oxo-5,6-dihydro-2,7-naphthyridin-3-yl]ethoxy]-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 135243166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).