tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane

C27H36N6O3 — CID 142623599

About tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane

tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane (PubChem CID 142623599) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane
• PubChem CID: 142623599
• Molecular Formula: C27H36N6O3
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.28
• IUPAC Name: tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane
• SMILES: CC.Cc1nn2c(N(Cc3cccc(-c4nccn4C)c3)C(=O)OC(C)(C)C)cc(CO)nc2c1C
• InChI: InChI=1S/C25H30N6O3.C2H6/c1-16-17(2)28-31-21(13-20(15-32)27-22(16)31)30(24(33)34-25(3,4)5)14-18-8-7-9-19(12-18)23-26-10-11-29(23)6;1-2/h7-13,32H,14-15H2,1-6H3;1-2H3
• InChIKey: UDARFJSLQGBICR-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 97.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane?

The IUPAC name of tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane (CID 142623599) is tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane is CC.Cc1nn2c(N(Cc3cccc(-c4nccn4C)c3)C(=O)OC(C)(C)C)cc(CO)nc2c1C.

What is the InChIKey of tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane?

The InChIKey is UDARFJSLQGBICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3.C2H6/c1-16-17(2)28-31-21(13-20(15-32)27-22(16)31)30(24(33)34-25(3,4)5)14-18-8-7-9-19(12-18)23-26-10-11-29(23)6;1-2/h7-13,32H,14-15H2,1-6H3;1-2H3.

What are the key properties of tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane?

tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane has a molecular weight of 492.62 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane is sourced from PubChem (CID 142623599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).