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

C27H21N9O2S — CID 121259053

IUPAC2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[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#Cc3ccn(C)n3)n2c(=O)c1-c1ccccc1
InChIInChI=1S/C27H21N9O2S/c1-16(30-25(37)21-23(28)33-35-13-6-12-29-24(21)35)22-20(17-7-4-3-5-8-17)26(38)36-19(15-39-27(36)31-22)10-9-18-11-14-34(2)32-18/h3-8,11-16H,1-2H3,(H2,28,33)(H,30,37)/t16-/m1/s1
InChIKeySVFJJKFBWMJSPL-MRXNPFEDSA-N
MW535.59 g/mol
LogP2.67
Rot. Bonds4

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

2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121259053) has the molecular formula C27H21N9O2S and a molecular weight of 535.59 g/mol. Its IUPAC name is 2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[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-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121259053
Molecular FormulaC27H21N9O2S
Molecular Weight535.59 g/mol
Exact Mass535.15
IUPAC Name2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[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#Cc3ccn(C)n3)n2c(=O)c1-c1ccccc1
InChIInChI=1S/C27H21N9O2S/c1-16(30-25(37)21-23(28)33-35-13-6-12-29-24(21)35)22-20(17-7-4-3-5-8-17)26(38)36-19(15-39-27(36)31-22)10-9-18-11-14-34(2)32-18/h3-8,11-16H,1-2H3,(H2,28,33)(H,30,37)/t16-/m1/s1
InChIKeySVFJJKFBWMJSPL-MRXNPFEDSA-N
XLogP2.67
TPSA137.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[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-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[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-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259053) is 2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[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-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[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-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[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#Cc3ccn(C)n3)n2c(=O)c1-c1ccccc1.
What is the InChIKey of 2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SVFJJKFBWMJSPL-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H21N9O2S/c1-16(30-25(37)21-23(28)33-35-13-6-12-29-24(21)35)22-20(17-7-4-3-5-8-17)26(38)36-19(15-39-27(36)31-22)10-9-18-11-14-34(2)32-18/h3-8,11-16H,1-2H3,(H2,28,33)(H,30,37)/t16-/m1/s1.
What are the key properties of 2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 535.59 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R)-1-[3-[2-(1-methylpyrazol-3-yl)ethynyl]-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121259053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).