prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C20H21N7O4S — CID 3867742

About prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 3867742) has the molecular formula C20H21N7O4S and a molecular weight of 455.50 g/mol. Its IUPAC name is prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 3867742
• Molecular Formula: C20H21N7O4S
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.14
• IUPAC Name: prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
• SMILES: C#CCOC(=O)N1CCC(c2nc(C(=O)Nn3c(C)nc4nn(C)cc4c3=O)cs2)CC1
• InChI: InChI=1S/C20H21N7O4S/c1-4-9-31-20(30)26-7-5-13(6-8-26)18-22-15(11-32-18)17(28)24-27-12(2)21-16-14(19(27)29)10-25(3)23-16/h1,10-11,13H,5-9H2,2-3H3,(H,24,28)
• InChIKey: VBHLYJHGBKGAFE-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 3867742) is prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is C#CCOC(=O)N1CCC(c2nc(C(=O)Nn3c(C)nc4nn(C)cc4c3=O)cs2)CC1.

What is the InChIKey of prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

The InChIKey is VBHLYJHGBKGAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4S/c1-4-9-31-20(30)26-7-5-13(6-8-26)18-22-15(11-32-18)17(28)24-27-12(2)21-16-14(19(27)29)10-25(3)23-16/h1,10-11,13H,5-9H2,2-3H3,(H,24,28).

What are the key properties of prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?

prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 455.50 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3867742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).