tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C28H36ClN7O4 — CID 90419087

About tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 90419087) has the molecular formula C28H36ClN7O4 and a molecular weight of 570.09 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 90419087
• Molecular Formula: C28H36ClN7O4
• Molecular Weight: 570.09 g/mol
• Exact Mass: 569.25
• IUPAC Name: tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CNC(=O)c1cc(CC(Cl)c2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc2)cc(OC)c1
• InChI: InChI=1S/C28H36ClN7O4/c1-28(2,3)40-27(38)35-8-6-22(7-9-35)36-17-21(16-33-36)34-26-31-14-20(15-32-26)24(29)12-18-10-19(25(37)30-4)13-23(11-18)39-5/h10-11,13-17,22,24H,6-9,12H2,1-5H3,(H,30,37)(H,31,32,34)
• InChIKey: BOKZBRAODFGCCC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 90419087) is tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is CNC(=O)c1cc(CC(Cl)c2cnc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc2)cc(OC)c1.

What is the InChIKey of tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is BOKZBRAODFGCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN7O4/c1-28(2,3)40-27(38)35-8-6-22(7-9-35)36-17-21(16-33-36)34-26-31-14-20(15-32-26)24(29)12-18-10-19(25(37)30-4)13-23(11-18)39-5/h10-11,13-17,22,24H,6-9,12H2,1-5H3,(H,30,37)(H,31,32,34).

What are the key properties of tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 570.09 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[5-[1-chloro-2-[3-methoxy-5-(methylcarbamoyl)phenyl]ethyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90419087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).