tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

C21H24N6O3 — CID 157038552

About tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 157038552) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 157038552
• Molecular Formula: C21H24N6O3
• Molecular Weight: 408.46 g/mol
• Exact Mass: 408.19
• IUPAC Name: tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1CNc1ccn2nc(-c3ccco3)c(C#N)c2n1
• InChI: InChI=1S/C21H24N6O3/c1-21(2,3)30-20(28)26-9-4-6-14(26)13-23-17-8-10-27-19(24-17)15(12-22)18(25-27)16-7-5-11-29-16/h5,7-8,10-11,14H,4,6,9,13H2,1-3H3,(H,23,24)/t14-/m1/s1
• InChIKey: VBBXLXIHMDNZNO-CQSZACIVSA-N
• XLogP: 3.67
• TPSA: 108.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.46
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 157038552) is tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CNc1ccn2nc(-c3ccco3)c(C#N)c2n1.

What is the InChIKey of tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is VBBXLXIHMDNZNO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-21(2,3)30-20(28)26-9-4-6-14(26)13-23-17-8-10-27-19(24-17)15(12-22)18(25-27)16-7-5-11-29-16/h5,7-8,10-11,14H,4,6,9,13H2,1-3H3,(H,23,24)/t14-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[[3-cyano-2-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157038552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).