tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol

C65H94N14O10S — CID 157440737

About tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol

tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol (PubChem CID 157440737) has the molecular formula C65H94N14O10S and a molecular weight of 1263.62 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol
• PubChem CID: 157440737
• Molecular Formula: C65H94N14O10S
• Molecular Weight: 1263.62 g/mol
• Exact Mass: 1262.70
• IUPAC Name: tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol
• SMILES: CC(C)c1cnn2c(Nc3cccc(C(=O)CC4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(Nc3cccc(C(=O)CC4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(S(C)(=O)=O)nc12.CN1CCC(O)CC1
• InChI: InChI=1S/C32H45N7O4.C27H36N6O5S.C6H13NO/c1-21(2)26-20-33-39-28(26)35-30(42-25-12-14-37(6)15-13-25)36-29(39)34-24-9-7-8-23(19-24)27(40)18-22-10-16-38(17-11-22)31(41)43-32(3,4)5;1-17(2)21-16-28-33-23(21)30-25(39(6,36)37)31-24(33)29-20-9-7-8-19(15-20)22(34)14-18-10-12-32(13-11-18)26(35)38-27(3,4)5;1-7-4-2-6(8)3-5-7/h7-9,19-22,25H,10-18H2,1-6H3,(H,34,35,36);7-9,15-18H,10-14H2,1-6H3,(H,29,30,31);6,8H,2-5H2,1H3
• InChIKey: BRQJBXUHWBYRNC-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 273.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.62
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol?

The IUPAC name of tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol (CID 157440737) is tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol.

What is the SMILES notation for tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol?

The canonical SMILES for tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol is CC(C)c1cnn2c(Nc3cccc(C(=O)CC4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(Nc3cccc(C(=O)CC4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(S(C)(=O)=O)nc12.CN1CCC(O)CC1.

What is the InChIKey of tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol?

The InChIKey is BRQJBXUHWBYRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O4.C27H36N6O5S.C6H13NO/c1-21(2)26-20-33-39-28(26)35-30(42-25-12-14-37(6)15-13-25)36-29(39)34-24-9-7-8-23(19-24)27(40)18-22-10-16-38(17-11-22)31(41)43-32(3,4)5;1-17(2)21-16-28-33-23(21)30-25(39(6,36)37)31-24(33)29-20-9-7-8-19(15-20)22(34)14-18-10-12-32(13-11-18)26(35)38-27(3,4)5;1-7-4-2-6(8)3-5-7/h7-9,19-22,25H,10-18H2,1-6H3,(H,34,35,36);7-9,15-18H,10-14H2,1-6H3,(H,29,30,31);6,8H,2-5H2,1H3.

What are the key properties of tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol?

tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol has a molecular weight of 1263.62 g/mol, XLogP of 10.37, 15 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol is sourced from PubChem (CID 157440737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).