tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C55H80N16O4 — CID 157218513

About tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 157218513) has the molecular formula C55H80N16O4 and a molecular weight of 1029.35 g/mol. Its IUPAC name is tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
• PubChem CID: 157218513
• Molecular Formula: C55H80N16O4
• Molecular Weight: 1029.35 g/mol
• Exact Mass: 1028.65
• IUPAC Name: tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
• SMILES: CC(C)c1cnn2c(NCc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(NCc3ccccc3N3CCNCC3)nc(OC3CCN(C)CC3)nc12
• InChI: InChI=1S/C30H44N8O3.C25H36N8O/c1-21(2)24-20-32-38-26(24)33-28(40-23-11-13-35(6)14-12-23)34-27(38)31-19-22-9-7-8-10-25(22)36-15-17-37(18-16-36)29(39)41-30(3,4)5;1-18(2)21-17-28-33-23(21)29-25(34-20-8-12-31(3)13-9-20)30-24(33)27-16-19-6-4-5-7-22(19)32-14-10-26-11-15-32/h7-10,20-21,23H,11-19H2,1-6H3,(H,31,33,34);4-7,17-18,20,26H,8-16H2,1-3H3,(H,27,29,30)
• InChIKey: ASRWWTLMERWCES-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 183.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.35
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

The IUPAC name of tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 157218513) is tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

What is the SMILES notation for tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

The canonical SMILES for tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CC(C)c1cnn2c(NCc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(NCc3ccccc3N3CCNCC3)nc(OC3CCN(C)CC3)nc12.

What is the InChIKey of tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

The InChIKey is ASRWWTLMERWCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N8O3.C25H36N8O/c1-21(2)24-20-32-38-26(24)33-28(40-23-11-13-35(6)14-12-23)34-27(38)31-19-22-9-7-8-10-25(22)36-15-17-37(18-16-36)29(39)41-30(3,4)5;1-18(2)21-17-28-33-23(21)29-25(34-20-8-12-31(3)13-9-20)30-24(33)27-16-19-6-4-5-7-22(19)32-14-10-26-11-15-32/h7-10,20-21,23H,11-19H2,1-6H3,(H,31,33,34);4-7,17-18,20,26H,8-16H2,1-3H3,(H,27,29,30).

What are the key properties of tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 1029.35 g/mol, XLogP of 7.13, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxylate;2-(1-methylpiperidin-4-yl)oxy-N-[(2-piperazin-1-ylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 157218513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).