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

C34H30N10O4S — CID 118004144

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

3-amino-N-[(1S)-1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-[5-(methanesulfonamido)-3-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118004144) has the molecular formula C34H30N10O4S and a molecular weight of 674.75 g/mol. Its IUPAC name is 3-amino-N-[(1S)-1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-[5-(methanesulfonamido)-3-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1S)-1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-[5-(methanesulfonamido)-3-pyridinyl]pyrazine-2-carboxamide
• PubChem CID: 118004144
• Molecular Formula: C34H30N10O4S
• Molecular Weight: 674.75 g/mol
• Exact Mass: 674.22
• IUPAC Name: 3-amino-N-[(1S)-1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-[5-(methanesulfonamido)-3-pyridinyl]pyrazine-2-carboxamide
• SMILES: Cc1c(C#Cc2cccc3nc([C@H](C)NC(=O)c4nc(-c5cncc(NS(C)(=O)=O)c5)cnc4N)n(-c4ccccc4)c(=O)c23)cnn1C
• InChI: InChI=1S/C34H30N10O4S/c1-20(39-33(45)30-31(35)37-19-28(40-30)24-15-25(18-36-16-24)42-49(4,47)48)32-41-27-12-8-9-22(13-14-23-17-38-43(3)21(23)2)29(27)34(46)44(32)26-10-6-5-7-11-26/h5-12,15-20,42H,1-4H3,(H2,35,37)(H,39,45)/t20-/m0/s1
• InChIKey: NGPGDLWMZQPMSD-FQEVSTJZSA-N
• XLogP: 3.12
• TPSA: 192.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.75
LogP ≤ 5	3.12
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-N-[(1S)-1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-[5-(methanesulfonamido)-3-pyridinyl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[(1S)-1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-[5-(methanesulfonamido)-3-pyridinyl]pyrazine-2-carboxamide (CID 118004144) is 3-amino-N-[(1S)-1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-[5-(methanesulfonamido)-3-pyridinyl]pyrazine-2-carboxamide.

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

The canonical SMILES for 3-amino-N-[(1S)-1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-[5-(methanesulfonamido)-3-pyridinyl]pyrazine-2-carboxamide is Cc1c(C#Cc2cccc3nc([C@H](C)NC(=O)c4nc(-c5cncc(NS(C)(=O)=O)c5)cnc4N)n(-c4ccccc4)c(=O)c23)cnn1C.

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

The InChIKey is NGPGDLWMZQPMSD-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H30N10O4S/c1-20(39-33(45)30-31(35)37-19-28(40-30)24-15-25(18-36-16-24)42-49(4,47)48)32-41-27-12-8-9-22(13-14-23-17-38-43(3)21(23)2)29(27)34(46)44(32)26-10-6-5-7-11-26/h5-12,15-20,42H,1-4H3,(H2,35,37)(H,39,45)/t20-/m0/s1.

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

3-amino-N-[(1S)-1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-[5-(methanesulfonamido)-3-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 674.75 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1S)-1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-[5-(methanesulfonamido)-3-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118004144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).