2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H23N9O2 — CID 118441741

About 2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118441741) has the molecular formula C29H23N9O2 and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118441741
• Molecular Formula: C29H23N9O2
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.23
• IUPAC Name: 2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: [2H]c1c([2H])c([2H])c(-n2c([C@H](C)NC(=O)c3c(N)nn4cccnc34)nc3cccc(C#Cc4ccnn4C)c3c2=O)c([2H])c1[2H]
• InChI: InChI=1S/C29H23N9O2/c1-18(33-28(39)24-25(30)35-37-17-7-15-31-27(24)37)26-34-22-11-6-8-19(12-13-20-14-16-32-36(20)2)23(22)29(40)38(26)21-9-4-3-5-10-21/h3-11,14-18H,1-2H3,(H2,30,35)(H,33,39)/t18-/m0/s1/i3D,4D,5D,9D,10D
• InChIKey: BNAVTQJUVKXEDT-RLLYZFBUSA-N
• XLogP: 2.63
• TPSA: 138.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	2.63
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 2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118441741) is 2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is [2H]c1c([2H])c([2H])c(-n2c([C@H](C)NC(=O)c3c(N)nn4cccnc34)nc3cccc(C#Cc4ccnn4C)c3c2=O)c([2H])c1[2H].

What is the InChIKey of 2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BNAVTQJUVKXEDT-RLLYZFBUSA-N. The full InChI is InChI=1S/C29H23N9O2/c1-18(33-28(39)24-25(30)35-37-17-7-15-31-27(24)37)26-34-22-11-6-8-19(12-13-20-14-16-32-36(20)2)23(22)29(40)38(26)21-9-4-3-5-10-21/h3-11,14-18H,1-2H3,(H2,30,35)(H,33,39)/t18-/m0/s1/i3D,4D,5D,9D,10D.

What are the key properties of 2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 534.59 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[5-[2-(2-methylpyrazol-3-yl)ethynyl]-4-oxo-3-(2,3,4,5,6-pentadeuteriophenyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118441741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).