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

About 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-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-[(1S)-1-[3-[2-(1-methylpyrazol-4-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 121259304) has the molecular formula C27H21N9O2S and a molecular weight of 535.59 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-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 Name	2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-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	121259304
Molecular Formula	C27H21N9O2S
Molecular Weight	535.59 g/mol
Exact Mass	535.15
IUPAC Name	2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	C[C@H](NC(=O)c1c(N)nn2cccnc12)c1nc2scc(C#Cc3cnn(C)c3)n2c(=O)c1-c1ccccc1
InChI	InChI=1S/C27H21N9O2S/c1-16(31-25(37)21-23(28)33-35-12-6-11-29-24(21)35)22-20(18-7-4-3-5-8-18)26(38)36-19(15-39-27(36)32-22)10-9-17-13-30-34(2)14-17/h3-8,11-16H,1-2H3,(H2,28,33)(H,31,37)/t16-/m0/s1
InChIKey	ZZTJOVFQDITXRJ-INIZCTEOSA-N
XLogP	2.67
TPSA	137.50 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	4
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-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-[(1S)-1-[3-[2-(1-methylpyrazol-4-yl)ethynyl]-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121259304) is 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-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-[(1S)-1-[3-[2-(1-methylpyrazol-4-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-[(1S)-1-[3-[2-(1-methylpyrazol-4-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#Cc3cnn(C)c3)n2c(=O)c1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-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 ZZTJOVFQDITXRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H21N9O2S/c1-16(31-25(37)21-23(28)33-35-12-6-11-29-24(21)35)22-20(18-7-4-3-5-8-18)26(38)36-19(15-39-27(36)32-22)10-9-17-13-30-34(2)14-17/h3-8,11-16H,1-2H3,(H2,28,33)(H,31,37)/t16-/m0/s1.

What are the key properties of 2-amino-N-[(1S)-1-[3-[2-(1-methylpyrazol-4-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-[(1S)-1-[3-[2-(1-methylpyrazol-4-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-[(1S)-1-[3-[2-(1-methylpyrazol-4-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 121259304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).