2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C₃₀H₂₂N₆O₃S — CID 121259725

About 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259725) has the molecular formula C₃₀H₂₂N₆O₃S and a molecular weight of 546.61 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 121259725
• Molecular Formula: C₃₀H₂₂N₆O₃S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nc(C#Cc2cccc3oc([C@H](C)NC(=O)c4c(N)nn5cccnc45)c(-c4ccccc4)c(=O)c23)cs1
• InChI: InChI=1S/C30H22N6O3S/c1-17(33-30(38)25-28(31)35-36-15-7-14-32-29(25)36)27-24(19-8-4-3-5-9-19)26(37)23-20(10-6-11-22(23)39-27)12-13-21-16-40-18(2)34-21/h3-11,14-17H,1-2H3,(H2,31,35)(H,33,38)/t17-/m0/s1
• InChIKey: BBYTYLCCLSJUNL-KRWDZBQOSA-N
• XLogP: 4.74
• TPSA: 128.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
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-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259725) is 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nc(C#Cc2cccc3oc([C@H](C)NC(=O)c4c(N)nn5cccnc45)c(-c4ccccc4)c(=O)c23)cs1.

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

The InChIKey is BBYTYLCCLSJUNL-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H22N6O3S/c1-17(33-30(38)25-28(31)35-36-15-7-14-32-29(25)36)27-24(19-8-4-3-5-9-19)26(37)23-20(10-6-11-22(23)39-27)12-13-21-16-40-18(2)34-21/h3-11,14-17H,1-2H3,(H2,31,35)(H,33,38)/t17-/m0/s1.

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

2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 546.61 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-4-oxo-3-phenylchromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121259725 — identifiers, structure, computed properties (public domain)

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