ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate

C22H28N6O4S — CID 90433145

About ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate

ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate (PubChem CID 90433145) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate
• PubChem CID: 90433145
• Molecular Formula: C22H28N6O4S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.19
• IUPAC Name: ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate
• SMILES: CCOC(=O)CC1CCN(c2ccc(N3CCOc4nc(SC)nc(N)c4C3=O)cn2)CC1
• InChI: InChI=1S/C22H28N6O4S/c1-3-31-17(29)12-14-6-8-27(9-7-14)16-5-4-15(13-24-16)28-10-11-32-20-18(21(28)30)19(23)25-22(26-20)33-2/h4-5,13-14H,3,6-12H2,1-2H3,(H2,23,25,26)
• InChIKey: KKRABTJUIPKVET-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 123.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate?

The IUPAC name of ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate (CID 90433145) is ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate.

What is the SMILES notation for ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate?

The canonical SMILES for ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2ccc(N3CCOc4nc(SC)nc(N)c4C3=O)cn2)CC1.

What is the InChIKey of ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate?

The InChIKey is KKRABTJUIPKVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-3-31-17(29)12-14-6-8-27(9-7-14)16-5-4-15(13-24-16)28-10-11-32-20-18(21(28)30)19(23)25-22(26-20)33-2/h4-5,13-14H,3,6-12H2,1-2H3,(H2,23,25,26).

What are the key properties of ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate?

ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate has a molecular weight of 472.57 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[5-(4-amino-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-pyridinyl]piperidin-4-yl]acetate is sourced from PubChem (CID 90433145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).