4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one

C23H27N5O5S — CID 66740981

IUPAC4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one
SMILESCOc1ccc2ncc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1
InChIInChI=1S/C23H27N5O5S/c1-31-21-5-3-16-23(27-21)28(22(30)11-26-16)12-17(29)18-4-2-14(13-33-18)24-9-15-8-20-19(10-25-15)32-6-7-34-20/h3,5,8,10-11,14,17-18,24,29H,2,4,6-7,9,12-13H2,1H3/t14-,17+,18+/m1/s1
InChIKeyQUNNKUQRFPUQLM-JLSDUUJJSA-N
MW485.57 g/mol
LogP1.38
Rot. Bonds7

About 4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one

4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one (PubChem CID 66740981) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one.

Molecular Properties

Compound Name4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one
PubChem CID66740981
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Name4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one
SMILESCOc1ccc2ncc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1
InChIInChI=1S/C23H27N5O5S/c1-31-21-5-3-16-23(27-21)28(22(30)11-26-16)12-17(29)18-4-2-14(13-33-18)24-9-15-8-20-19(10-25-15)32-6-7-34-20/h3,5,8,10-11,14,17-18,24,29H,2,4,6-7,9,12-13H2,1H3/t14-,17+,18+/m1/s1
InChIKeyQUNNKUQRFPUQLM-JLSDUUJJSA-N
XLogP1.38
TPSA120.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one?
The IUPAC name of 4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one (CID 66740981) is 4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one.
What is the SMILES notation for 4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one?
The canonical SMILES for 4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one is COc1ccc2ncc(=O)n(C[C@H](O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCS5)CO3)c2n1.
What is the InChIKey of 4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one?
The InChIKey is QUNNKUQRFPUQLM-JLSDUUJJSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-31-21-5-3-16-23(27-21)28(22(30)11-26-16)12-17(29)18-4-2-14(13-33-18)24-9-15-8-20-19(10-25-15)32-6-7-34-20/h3,5,8,10-11,14,17-18,24,29H,2,4,6-7,9,12-13H2,1H3/t14-,17+,18+/m1/s1.
What are the key properties of 4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one?
4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one has a molecular weight of 485.57 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(2S,5R)-5-(2,3-dihydro-[1,4]oxathiino[2,3-c]pyridin-7-ylmethylamino)oxan-2-yl]-2-hydroxyethyl]-6-methoxypyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 66740981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).