tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate

C39H51N6O7P — CID 177358747

About tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate

tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate (PubChem CID 177358747) has the molecular formula C39H51N6O7P and a molecular weight of 746.85 g/mol. Its IUPAC name is tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate
• PubChem CID: 177358747
• Molecular Formula: C39H51N6O7P
• Molecular Weight: 746.85 g/mol
• Exact Mass: 746.36
• IUPAC Name: tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)c3cccc(NC(=O)c4ccc(P(C)(C)=O)cc4)c3)cc(OC3CCCN(C(=O)OC(C)(C)C)C3)nc12
• InChI: InChI=1S/C39H51N6O7P/c1-25(2)31-23-40-45-33(22-32(42-34(31)45)50-29-15-12-20-43(24-29)36(47)51-38(3,4)5)44(37(48)52-39(6,7)8)28-14-11-13-27(21-28)41-35(46)26-16-18-30(19-17-26)53(9,10)49/h11,13-14,16-19,21-23,25,29H,12,15,20,24H2,1-10H3,(H,41,46)
• InChIKey: DFZSWOQNCXJHLM-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 144.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.85
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate (CID 177358747) is tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate is CC(C)c1cnn2c(N(C(=O)OC(C)(C)C)c3cccc(NC(=O)c4ccc(P(C)(C)=O)cc4)c3)cc(OC3CCCN(C(=O)OC(C)(C)C)C3)nc12.

What is the InChIKey of tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?

The InChIKey is DFZSWOQNCXJHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N6O7P/c1-25(2)31-23-40-45-33(22-32(42-34(31)45)50-29-15-12-20-43(24-29)36(47)51-38(3,4)5)44(37(48)52-39(6,7)8)28-14-11-13-27(21-28)41-35(46)26-16-18-30(19-17-26)53(9,10)49/h11,13-14,16-19,21-23,25,29H,12,15,20,24H2,1-10H3,(H,41,46).

What are the key properties of tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate?

tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 746.85 g/mol, XLogP of 8.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[3-[(4-dimethylphosphorylbenzoyl)amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 177358747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).