6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C21H20N6OS — CID 137101173

About 6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101173) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

• Compound Name: 6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
• PubChem CID: 137101173
• Molecular Formula: C21H20N6OS
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.14
• IUPAC Name: 6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
• SMILES: Cc1cc(-c2n[nH]c3cc4c(cc23)CN(Cc2nc(C)c(C)s2)C(=O)N4)ccn1
• InChI: InChI=1S/C21H20N6OS/c1-11-6-14(4-5-22-11)20-16-7-15-9-27(10-19-23-12(2)13(3)29-19)21(28)24-17(15)8-18(16)25-26-20/h4-8H,9-10H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: TUXOJWYBGCDETE-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.50
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

The IUPAC name of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101173) is 6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

What is the SMILES notation for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

The canonical SMILES for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN(Cc2nc(C)c(C)s2)C(=O)N4)ccn1.

What is the InChIKey of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

The InChIKey is TUXOJWYBGCDETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-11-6-14(4-5-22-11)20-16-7-15-9-27(10-19-23-12(2)13(3)29-19)21(28)24-17(15)8-18(16)25-26-20/h4-8H,9-10H2,1-3H3,(H,24,28)(H,25,26).

What are the key properties of 6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?

6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 404.50 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).