tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C29H34N6O4 — CID 86712729

About tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 86712729) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 86712729
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: COC(=O)Cc1ccccc1C#Cc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ncc1C
• InChI: InChI=1S/C29H34N6O4/c1-20-17-30-27(33-25(20)11-10-21-8-6-7-9-22(21)16-26(36)38-5)32-23-18-31-35(19-23)24-12-14-34(15-13-24)28(37)39-29(2,3)4/h6-9,17-19,24H,12-16H2,1-5H3,(H,30,32,33)
• InChIKey: NSRHZHUENZHPMF-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 86712729) is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COC(=O)Cc1ccccc1C#Cc1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ncc1C.

What is the InChIKey of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is NSRHZHUENZHPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-20-17-30-27(33-25(20)11-10-21-8-6-7-9-22(21)16-26(36)38-5)32-23-18-31-35(19-23)24-12-14-34(15-13-24)28(37)39-29(2,3)4/h6-9,17-19,24H,12-16H2,1-5H3,(H,30,32,33).

What are the key properties of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86712729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).