3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide

C36H32N8O3 — CID 118004512

About 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide

3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide (PubChem CID 118004512) has the molecular formula C36H32N8O3 and a molecular weight of 624.71 g/mol. Its IUPAC name is 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide
• PubChem CID: 118004512
• Molecular Formula: C36H32N8O3
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.26
• IUPAC Name: 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide
• SMILES: CC(C)Oc1ccc(-c2cnc(N)c(C(=O)N[C@H](C)c3nc4cccc(C#Cc5ccn(C)n5)c4c(=O)n3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C36H32N8O3/c1-22(2)47-28-17-14-24(15-18-28)30-21-38-33(37)32(40-30)35(45)39-23(3)34-41-29-12-8-9-25(13-16-26-19-20-43(4)42-26)31(29)36(46)44(34)27-10-6-5-7-11-27/h5-12,14-15,17-23H,1-4H3,(H2,37,38)(H,39,45)/t23-/m1/s1
• InChIKey: ZPFWGUQFNYJAMH-HSZRJFAPSA-N
• XLogP: 4.84
• TPSA: 142.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide (CID 118004512) is 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide is CC(C)Oc1ccc(-c2cnc(N)c(C(=O)N[C@H](C)c3nc4cccc(C#Cc5ccn(C)n5)c4c(=O)n3-c3ccccc3)n2)cc1.

What is the InChIKey of 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide?

The InChIKey is ZPFWGUQFNYJAMH-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H32N8O3/c1-22(2)47-28-17-14-24(15-18-28)30-21-38-33(37)32(40-30)35(45)39-23(3)34-41-29-12-8-9-25(13-16-26-19-20-43(4)42-26)31(29)36(46)44(34)27-10-6-5-7-11-27/h5-12,14-15,17-23H,1-4H3,(H2,37,38)(H,39,45)/t23-/m1/s1.

What are the key properties of 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide?

3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide has a molecular weight of 624.71 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-3-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-6-(4-propan-2-yloxyphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 118004512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).