3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide

C33H27N9O4S2 — CID 118033294

About 3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide

3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide (PubChem CID 118033294) has the molecular formula C33H27N9O4S2 and a molecular weight of 677.77 g/mol. Its IUPAC name is 3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
• PubChem CID: 118033294
• Molecular Formula: C33H27N9O4S2
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.16
• IUPAC Name: 3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
• SMILES: Cc1ncc(C#Cc2cccc3nc([C@@H](C)NC(=O)c4nc(-c5cncc(NS(C)(=O)=O)c5)cnc4N)n(-c4ccccc4)c(=O)c23)s1
• InChI: InChI=1S/C33H27N9O4S2/c1-19(38-32(43)29-30(34)37-18-27(39-29)22-14-23(16-35-15-22)41-48(3,45)46)31-40-26-11-7-8-21(12-13-25-17-36-20(2)47-25)28(26)33(44)42(31)24-9-5-4-6-10-24/h4-11,14-19,41H,1-3H3,(H2,34,37)(H,38,43)/t19-/m1/s1
• InChIKey: HPBYMKHGTNAEKW-LJQANCHMSA-N
• XLogP: 3.85
• TPSA: 187.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide (CID 118033294) is 3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide is Cc1ncc(C#Cc2cccc3nc([C@@H](C)NC(=O)c4nc(-c5cncc(NS(C)(=O)=O)c5)cnc4N)n(-c4ccccc4)c(=O)c23)s1.

What is the InChIKey of 3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

The InChIKey is HPBYMKHGTNAEKW-LJQANCHMSA-N. The full InChI is InChI=1S/C33H27N9O4S2/c1-19(38-32(43)29-30(34)37-18-27(39-29)22-14-23(16-35-15-22)41-48(3,45)46)31-40-26-11-7-8-21(12-13-25-17-36-20(2)47-25)28(26)33(44)42(31)24-9-5-4-6-10-24/h4-11,14-19,41H,1-3H3,(H2,34,37)(H,38,43)/t19-/m1/s1.

What are the key properties of 3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide?

3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide has a molecular weight of 677.77 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[5-(methanesulfonamido)-3-pyridinyl]-N-[(1R)-1-[5-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118033294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).