tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate

C24H31F3N6O3 — CID 58293616

About tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (PubChem CID 58293616) has the molecular formula C24H31F3N6O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
• PubChem CID: 58293616
• Molecular Formula: C24H31F3N6O3
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.24
• IUPAC Name: tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate
• SMILES: Cc1nc(C(F)(F)F)ccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C24H31F3N6O3/c1-15-17(6-7-18(30-15)24(25,26)27)31-20-19-21(29-14-28-20)33(10-5-13-35-19)16-8-11-32(12-9-16)22(34)36-23(2,3)4/h6-7,14,16H,5,8-13H2,1-4H3,(H,28,29,31)
• InChIKey: OOHGCTWLGFSIMI-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate (CID 58293616) is tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is Cc1nc(C(F)(F)F)ccc1Nc1ncnc2c1OCCCN2C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?

The InChIKey is OOHGCTWLGFSIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O3/c1-15-17(6-7-18(30-15)24(25,26)27)31-20-19-21(29-14-28-20)33(10-5-13-35-19)16-8-11-32(12-9-16)22(34)36-23(2,3)4/h6-7,14,16H,5,8-13H2,1-4H3,(H,28,29,31).

What are the key properties of tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazepin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58293616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).