tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C29H43N7O5 — CID 139390539

About tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 139390539) has the molecular formula C29H43N7O5 and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 139390539
• Molecular Formula: C29H43N7O5
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.33
• IUPAC Name: tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: CCC(CCCCCO)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(C(C)C)c3=O)nc12
• InChI: InChI=1S/C29H43N7O5/c1-8-20(13-10-9-11-16-37)31-26(38)21-18-30-36-24(34(7)28(40)41-29(4,5)6)17-23(33-25(21)36)32-22-14-12-15-35(19(2)3)27(22)39/h12,14-15,17-20,37H,8-11,13,16H2,1-7H3,(H,31,38)(H,32,33)
• InChIKey: WXNSXCQDKSFVRZ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 143.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 139390539) is tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CCC(CCCCCO)NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(C(C)C)c3=O)nc12.

What is the InChIKey of tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The InChIKey is WXNSXCQDKSFVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O5/c1-8-20(13-10-9-11-16-37)31-26(38)21-18-30-36-24(34(7)28(40)41-29(4,5)6)17-23(33-25(21)36)32-22-14-12-15-35(19(2)3)27(22)39/h12,14-15,17-20,37H,8-11,13,16H2,1-7H3,(H,31,38)(H,32,33).

What are the key properties of tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 569.71 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(8-hydroxyoctan-3-ylcarbamoyl)-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 139390539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).