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2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H20N8O2S — CID 121259071

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2scc(C#Cc3ccncc3)n2c(=O)c1-c1ccccc1
InChIInChI=1S/C28H20N8O2S/c1-17(32-26(37)22-24(29)34-35-15-5-12-31-25(22)35)23-21(19-6-3-2-4-7-19)27(38)36-20(16-39-28(36)33-23)9-8-18-10-13-30-14-11-18/h2-7,10-17H,1H3,(H2,29,34)(H,32,37)/t17-/m1/s1
InChIKeyNSXIAPTXGKWKQU-QGZVFWFLSA-N
MW532.59 g/mol
LogP3.33
Rot. Bonds4

About 2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259071) has the molecular formula C28H20N8O2S and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121259071
Molecular FormulaC28H20N8O2S
Molecular Weight532.59 g/mol
Exact Mass532.14
IUPAC Name2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2scc(C#Cc3ccncc3)n2c(=O)c1-c1ccccc1
InChIInChI=1S/C28H20N8O2S/c1-17(32-26(37)22-24(29)34-35-15-5-12-31-25(22)35)23-21(19-6-3-2-4-7-19)27(38)36-20(16-39-28(36)33-23)9-8-18-10-13-30-14-11-18/h2-7,10-17H,1H3,(H2,29,34)(H,32,37)/t17-/m1/s1
InChIKeyNSXIAPTXGKWKQU-QGZVFWFLSA-N
XLogP3.33
TPSA132.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259071) is 2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1nc2scc(C#Cc3ccncc3)n2c(=O)c1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NSXIAPTXGKWKQU-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H20N8O2S/c1-17(32-26(37)22-24(29)34-35-15-5-12-31-25(22)35)23-21(19-6-3-2-4-7-19)27(38)36-20(16-39-28(36)33-23)9-8-18-10-13-30-14-11-18/h2-7,10-17H,1H3,(H2,29,34)(H,32,37)/t17-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1R)-1-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 3.33, 4 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-[5-oxo-6-phenyl-3-(2-pyridin-4-ylethynyl)-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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