tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate

C34H46N8O5 — CID 134281342

About tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate (PubChem CID 134281342) has the molecular formula C34H46N8O5 and a molecular weight of 646.79 g/mol. Its IUPAC name is tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate
• PubChem CID: 134281342
• Molecular Formula: C34H46N8O5
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.36
• IUPAC Name: tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate
• SMILES: C=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3nc(OC4CCN(C(=O)OC(C)(C)C)CC4)nc4c(C(C)C)cnn34)c2)CC1
• InChI: InChI=1S/C34H46N8O5/c1-7-28(43)40-15-11-24(12-16-40)30(44)37-25-10-8-9-23(19-25)20-35-31-39-32(38-29-27(22(2)3)21-36-42(29)31)46-26-13-17-41(18-14-26)33(45)47-34(4,5)6/h7-10,19,21-22,24,26H,1,11-18,20H2,2-6H3,(H,37,44)(H,35,38,39)
• InChIKey: PZTMPGLAYKBEES-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 143.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate (CID 134281342) is tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate is C=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3nc(OC4CCN(C(=O)OC(C)(C)C)CC4)nc4c(C(C)C)cnn34)c2)CC1.

What is the InChIKey of tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate?

The InChIKey is PZTMPGLAYKBEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N8O5/c1-7-28(43)40-15-11-24(12-16-40)30(44)37-25-10-8-9-23(19-25)20-35-31-39-32(38-29-27(22(2)3)21-36-42(29)31)46-26-13-17-41(18-14-26)33(45)47-34(4,5)6/h7-10,19,21-22,24,26H,1,11-18,20H2,2-6H3,(H,37,44)(H,35,38,39).

What are the key properties of tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate?

tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 646.79 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-propan-2-yl-4-[[3-[(1-prop-2-enoylpiperidine-4-carbonyl)amino]phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 134281342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).