tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate

C30H36N6O3 — CID 146000377

About tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate (PubChem CID 146000377) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate
• PubChem CID: 146000377
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate
• SMILES: Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CNC3CCN(C(=O)OC(C)(C)C)CC3)cc2)n1
• InChI: InChI=1S/C30H36N6O3/c1-20-16-23(18-31)17-21(2)27(20)38-26-10-13-32-28(35-26)34-25-8-6-22(7-9-25)19-33-24-11-14-36(15-12-24)29(37)39-30(3,4)5/h6-10,13,16-17,24,33H,11-12,14-15,19H2,1-5H3,(H,32,34,35)
• InChIKey: VBOZUHMMIWRBLO-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate (CID 146000377) is tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate is Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(CNC3CCN(C(=O)OC(C)(C)C)CC3)cc2)n1.

What is the InChIKey of tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate?

The InChIKey is VBOZUHMMIWRBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-20-16-23(18-31)17-21(2)27(20)38-26-10-13-32-28(35-26)34-25-8-6-22(7-9-25)19-33-24-11-14-36(15-12-24)29(37)39-30(3,4)5/h6-10,13,16-17,24,33H,11-12,14-15,19H2,1-5H3,(H,32,34,35).

What are the key properties of tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate has a molecular weight of 528.66 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]phenyl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 146000377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).