tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide

C51H68N16O6 — CID 159719722

About tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide

tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide (PubChem CID 159719722) has the molecular formula C51H68N16O6 and a molecular weight of 1001.21 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide
• PubChem CID: 159719722
• Molecular Formula: C51H68N16O6
• Molecular Weight: 1001.21 g/mol
• Exact Mass: 1000.55
• IUPAC Name: tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide
• SMILES: CC(C)c1cnn2c(Nc3cccc(NC(=O)C4CCN4)c3)nc(NC3CCOCC3)nc12.CC(C)c1cnn2c(Nc3cccc(NC(=O)C4CCN4C(=O)OC(C)(C)C)c3)nc(NC3CCOCC3)nc12
• InChI: InChI=1S/C28H38N8O4.C23H30N8O2/c1-17(2)21-16-29-36-23(21)33-25(31-18-10-13-39-14-11-18)34-26(36)32-20-8-6-7-19(15-20)30-24(37)22-9-12-35(22)27(38)40-28(3,4)5;1-14(2)18-13-25-31-20(18)29-22(27-15-7-10-33-11-8-15)30-23(31)28-17-5-3-4-16(12-17)26-21(32)19-6-9-24-19/h6-8,15-18,22H,9-14H2,1-5H3,(H,30,37)(H2,31,32,33,34);3-5,12-15,19,24H,6-11H2,1-2H3,(H,26,32)(H2,27,28,29,30)
• InChIKey: MZWNHXZSVOZQMT-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 252.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1001.21
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide?

The IUPAC name of tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide (CID 159719722) is tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide.

What is the SMILES notation for tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide?

The canonical SMILES for tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide is CC(C)c1cnn2c(Nc3cccc(NC(=O)C4CCN4)c3)nc(NC3CCOCC3)nc12.CC(C)c1cnn2c(Nc3cccc(NC(=O)C4CCN4C(=O)OC(C)(C)C)c3)nc(NC3CCOCC3)nc12.

What is the InChIKey of tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide?

The InChIKey is MZWNHXZSVOZQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O4.C23H30N8O2/c1-17(2)21-16-29-36-23(21)33-25(31-18-10-13-39-14-11-18)34-26(36)32-20-8-6-7-19(15-20)30-24(37)22-9-12-35(22)27(38)40-28(3,4)5;1-14(2)18-13-25-31-20(18)29-22(27-15-7-10-33-11-8-15)30-23(31)28-17-5-3-4-16(12-17)26-21(32)19-6-9-24-19/h6-8,15-18,22H,9-14H2,1-5H3,(H,30,37)(H2,31,32,33,34);3-5,12-15,19,24H,6-11H2,1-2H3,(H,26,32)(H2,27,28,29,30).

What are the key properties of tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide?

tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide has a molecular weight of 1001.21 g/mol, XLogP of 7.41, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]carbamoyl]azetidine-1-carboxylate;N-[3-[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]azetidine-2-carboxamide is sourced from PubChem (CID 159719722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).