tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate

C30H43FN6O3 — CID 135279230

About tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 135279230) has the molecular formula C30H43FN6O3 and a molecular weight of 554.71 g/mol. Its IUPAC name is tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 135279230
• Molecular Formula: C30H43FN6O3
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.34
• IUPAC Name: tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate
• SMILES: [H]/N=C/c1cc(C)c(C2CCN(C(=O)OC(C)(C)C)CC2F)cc1Nc1cc(N2CCOCC(C)[C@H]2C)nc(C)n1
• InChI: InChI=1S/C30H43FN6O3/c1-18-12-22(15-32)26(13-24(18)23-8-9-36(16-25(23)31)29(38)40-30(5,6)7)35-27-14-28(34-21(4)33-27)37-10-11-39-17-19(2)20(37)3/h12-15,19-20,23,25,32H,8-11,16-17H2,1-7H3,(H,33,34,35)/b32-15+/t19?,20-,23?,25?/m1/s1
• InChIKey: UUBFHLFMORRGPM-JUGCVWQZSA-N
• XLogP: 5.76
• TPSA: 103.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate (CID 135279230) is tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate is [H]/N=C/c1cc(C)c(C2CCN(C(=O)OC(C)(C)C)CC2F)cc1Nc1cc(N2CCOCC(C)[C@H]2C)nc(C)n1.

What is the InChIKey of tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate?

The InChIKey is UUBFHLFMORRGPM-JUGCVWQZSA-N. The full InChI is InChI=1S/C30H43FN6O3/c1-18-12-22(15-32)26(13-24(18)23-8-9-36(16-25(23)31)29(38)40-30(5,6)7)35-27-14-28(34-21(4)33-27)37-10-11-39-17-19(2)20(37)3/h12-15,19-20,23,25,32H,8-11,16-17H2,1-7H3,(H,33,34,35)/b32-15+/t19?,20-,23?,25?/m1/s1.

What are the key properties of tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate?

tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 554.71 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[6-[(5R)-5,6-dimethyl-1,4-oxazepan-4-yl]-2-methylpyrimidin-4-yl]amino]-4-methanimidoyl-2-methylphenyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 135279230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).