2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one

C31H26N8O — CID 118031934

About 2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one

2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one (PubChem CID 118031934) has the molecular formula C31H26N8O and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one
• PubChem CID: 118031934
• Molecular Formula: C31H26N8O
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one
• SMILES: C=C(N[C@@H](C)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1)c1cnn2c(C)ccnc12
• InChI: InChI=1S/C31H26N8O/c1-20-15-16-32-30-26(18-34-39(20)30)21(2)35-22(3)29-36-27-12-8-9-24(14-13-23-17-33-37(4)19-23)28(27)31(40)38(29)25-10-6-5-7-11-25/h5-12,15-19,22,35H,2H2,1,3-4H3/t22-/m0/s1
• InChIKey: BKABIYIYVMRVTM-QFIPXVFZSA-N
• XLogP: 4.19
• TPSA: 94.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one (CID 118031934) is 2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one.

What is the SMILES notation for 2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one?

The canonical SMILES for 2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one is C=C(N[C@@H](C)c1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1)c1cnn2c(C)ccnc12.

What is the InChIKey of 2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one?

The InChIKey is BKABIYIYVMRVTM-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H26N8O/c1-20-15-16-32-30-26(18-34-39(20)30)21(2)35-22(3)29-36-27-12-8-9-24(14-13-23-17-33-37(4)19-23)28(27)31(40)38(29)25-10-6-5-7-11-25/h5-12,15-19,22,35H,2H2,1,3-4H3/t22-/m0/s1.

What are the key properties of 2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one?

2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one has a molecular weight of 526.60 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[1-(7-methylpyrazolo[1,5-a]pyrimidin-3-yl)ethenylamino]ethyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 118031934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).