2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H22N8O2S — CID 118003938

About 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118003938) has the molecular formula C28H22N8O2S and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118003938
• Molecular Formula: C28H22N8O2S
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.16
• IUPAC Name: 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(/C=C/c3cncs3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H22N8O2S/c1-17(32-27(37)23-24(29)34-35-14-6-13-31-26(23)35)25-33-21-10-5-7-18(11-12-20-15-30-16-39-20)22(21)28(38)36(25)19-8-3-2-4-9-19/h2-17H,1H3,(H2,29,34)(H,32,37)/b12-11+/t17-/m1/s1
• InChIKey: JAMANHHZRBASDR-FMQWLBJXSA-N
• XLogP: 4.13
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118003938) is 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2cccc(/C=C/c3cncs3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JAMANHHZRBASDR-FMQWLBJXSA-N. The full InChI is InChI=1S/C28H22N8O2S/c1-17(32-27(37)23-24(29)34-35-14-6-13-31-26(23)35)25-33-21-10-5-7-18(11-12-20-15-30-16-39-20)22(21)28(38)36(25)19-8-3-2-4-9-19/h2-17H,1H3,(H2,29,34)(H,32,37)/b12-11+/t17-/m1/s1.

What are the key properties of 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[(E)-2-(1,3-thiazol-5-yl)ethenyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118003938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).