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

C29H20N6O3S — CID 121259182

IUPAC2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](NC(=O)c1c(N)nn2cccnc12)c1oc2cccc(C#Cc3cncs3)c2c(=O)c1-c1ccccc1
InChIInChI=1S/C29H20N6O3S/c1-17(33-29(37)24-27(30)34-35-14-6-13-32-28(24)35)26-23(18-7-3-2-4-8-18)25(36)22-19(9-5-10-21(22)38-26)11-12-20-15-31-16-39-20/h2-10,13-17H,1H3,(H2,30,34)(H,33,37)/t17-/m1/s1
InChIKeyFXQOIFNZKZIMPB-QGZVFWFLSA-N
MW532.59 g/mol
LogP4.43
Rot. Bonds4

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

2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259182) has the molecular formula C29H20N6O3S and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121259182
Molecular FormulaC29H20N6O3S
Molecular Weight532.59 g/mol
Exact Mass532.13
IUPAC Name2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H](NC(=O)c1c(N)nn2cccnc12)c1oc2cccc(C#Cc3cncs3)c2c(=O)c1-c1ccccc1
InChIInChI=1S/C29H20N6O3S/c1-17(33-29(37)24-27(30)34-35-14-6-13-32-28(24)35)26-23(18-7-3-2-4-8-18)25(36)22-19(9-5-10-21(22)38-26)11-12-20-15-31-16-39-20/h2-10,13-17H,1H3,(H2,30,34)(H,33,37)/t17-/m1/s1
InChIKeyFXQOIFNZKZIMPB-QGZVFWFLSA-N
XLogP4.43
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259182) is 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-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-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H](NC(=O)c1c(N)nn2cccnc12)c1oc2cccc(C#Cc3cncs3)c2c(=O)c1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FXQOIFNZKZIMPB-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H20N6O3S/c1-17(33-29(37)24-27(30)34-35-14-6-13-32-28(24)35)26-23(18-7-3-2-4-8-18)25(36)22-19(9-5-10-21(22)38-26)11-12-20-15-31-16-39-20/h2-10,13-17H,1H3,(H2,30,34)(H,33,37)/t17-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-5-yl)ethynyl]chromen-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).