7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide

C33H25N7O2 — CID 123717661

About 7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide

7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide (PubChem CID 123717661) has the molecular formula C33H25N7O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
• PubChem CID: 123717661
• Molecular Formula: C33H25N7O2
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.21
• IUPAC Name: 7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
• SMILES: Cc1ccnc2c(C(=O)NC(C)c3nc4cccc(C#Cc5ccncc5)c4c(=O)n3-c3ccccc3)c(N)ncc12
• InChI: InChI=1S/C33H25N7O2/c1-20-13-18-36-29-25(20)19-37-30(34)28(29)32(41)38-21(2)31-39-26-10-6-7-23(12-11-22-14-16-35-17-15-22)27(26)33(42)40(31)24-8-4-3-5-9-24/h3-10,13-19,21H,1-2H3,(H2,34,37)(H,38,41)
• InChIKey: PBEXMDJDWULMLJ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 128.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
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 7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

The IUPAC name of 7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide (CID 123717661) is 7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide.

What is the SMILES notation for 7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

The canonical SMILES for 7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide is Cc1ccnc2c(C(=O)NC(C)c3nc4cccc(C#Cc5ccncc5)c4c(=O)n3-c3ccccc3)c(N)ncc12.

What is the InChIKey of 7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

The InChIKey is PBEXMDJDWULMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N7O2/c1-20-13-18-36-29-25(20)19-37-30(34)28(29)32(41)38-21(2)31-39-26-10-6-7-23(12-11-22-14-16-35-17-15-22)27(26)33(42)40(31)24-8-4-3-5-9-24/h3-10,13-19,21H,1-2H3,(H2,34,37)(H,38,41).

What are the key properties of 7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide?

7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide has a molecular weight of 551.61 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-4-methyl-N-[1-[4-oxo-3-phenyl-5-(2-pyridin-4-ylethynyl)quinazolin-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide is sourced from PubChem (CID 123717661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).