2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol

About 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol

2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol (PubChem CID 144824445) has the molecular formula C31H29N9O2S and a molecular weight of 591.70 g/mol. Its IUPAC name is 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol.

Molecular Properties

Compound Name	2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol
PubChem CID	144824445
Molecular Formula	C31H29N9O2S
Molecular Weight	591.70 g/mol
Exact Mass	591.22
IUPAC Name	2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol
SMILES	CS.Cc1c(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cnn1C
InChI	InChI=1S/C30H25N9O2.CH4S/c1-18(34-29(40)25-26(31)36-38-16-8-15-32-28(25)38)27-35-23-12-7-9-20(13-14-21-17-33-37(3)19(21)2)24(23)30(41)39(27)22-10-5-4-6-11-22;1-2/h4-12,15-18H,1-3H3,(H2,31,36)(H,34,40);2H,1H3
InChIKey	YTMZCRVDAHQKCF-UHFFFAOYSA-N
XLogP	3.49
TPSA	138.02 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	4
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol?

The IUPAC name of 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol (CID 144824445) is 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol.

What is the SMILES notation for 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol?

The canonical SMILES for 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol is CS.Cc1c(C#Cc2cccc3nc(C(C)NC(=O)c4c(N)nn5cccnc45)n(-c4ccccc4)c(=O)c23)cnn1C.

What is the InChIKey of 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol?

The InChIKey is YTMZCRVDAHQKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N9O2.CH4S/c1-18(34-29(40)25-26(31)36-38-16-8-15-32-28(25)38)27-35-23-12-7-9-20(13-14-21-17-33-37(3)19(21)2)24(23)30(41)39(27)22-10-5-4-6-11-22;1-2/h4-12,15-18H,1-3H3,(H2,31,36)(H,34,40);2H,1H3.

What are the key properties of 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol?

2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol has a molecular weight of 591.70 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-[5-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;methanethiol is sourced from PubChem (CID 144824445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).