tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate

C27H37ClN8O4 — CID 170358327

About tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate

tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 170358327) has the molecular formula C27H37ClN8O4 and a molecular weight of 573.10 g/mol. Its IUPAC name is tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate
• PubChem CID: 170358327
• Molecular Formula: C27H37ClN8O4
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.26
• IUPAC Name: tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(NCc3cc([N+](=O)[O-])ccc3Cl)nc(NC3CCC(C)(C)N(C(=O)OC(C)(C)C)C3)nc12
• InChI: InChI=1S/C27H37ClN8O4/c1-16(2)20-14-30-35-22(20)32-23(33-24(35)29-13-17-12-19(36(38)39)8-9-21(17)28)31-18-10-11-27(6,7)34(15-18)25(37)40-26(3,4)5/h8-9,12,14,16,18H,10-11,13,15H2,1-7H3,(H2,29,31,32,33)
• InChIKey: CHALXPGRZDJOBE-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate (CID 170358327) is tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate is CC(C)c1cnn2c(NCc3cc([N+](=O)[O-])ccc3Cl)nc(NC3CCC(C)(C)N(C(=O)OC(C)(C)C)C3)nc12.

What is the InChIKey of tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate?

The InChIKey is CHALXPGRZDJOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN8O4/c1-16(2)20-14-30-35-22(20)32-23(33-24(35)29-13-17-12-19(36(38)39)8-9-21(17)28)31-18-10-11-27(6,7)34(15-18)25(37)40-26(3,4)5/h8-9,12,14,16,18H,10-11,13,15H2,1-7H3,(H2,29,31,32,33).

What are the key properties of tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate?

tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 573.10 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[4-[(2-chloro-5-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 170358327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).