[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium

C22H22FN6O2S+ — CID 174150883

IUPAC[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium
SMILESCc1c(N2CCc3cnc(Nc4ccc(C[S+]=O)c(F)c4)nc3C2)cnc2c1NCCO2
InChIInChI=1S/C22H22FN6O2S/c1-13-19(10-25-21-20(13)24-5-7-31-21)29-6-4-14-9-26-22(28-18(14)11-29)27-16-3-2-15(12-32-30)17(23)8-16/h2-3,8-10,24H,4-7,11-12H2,1H3,(H,26,27,28)/q+1
InChIKeyLGKSHSTXYBJPKP-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.36
Rot. Bonds5

About [2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium

[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium (PubChem CID 174150883) has the molecular formula C22H22FN6O2S+ and a molecular weight of 453.52 g/mol. Its IUPAC name is [2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium.

Molecular Properties

Compound Name[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium
PubChem CID174150883
Molecular FormulaC22H22FN6O2S+
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium
SMILESCc1c(N2CCc3cnc(Nc4ccc(C[S+]=O)c(F)c4)nc3C2)cnc2c1NCCO2
InChIInChI=1S/C22H22FN6O2S/c1-13-19(10-25-21-20(13)24-5-7-31-21)29-6-4-14-9-26-22(28-18(14)11-29)27-16-3-2-15(12-32-30)17(23)8-16/h2-3,8-10,24H,4-7,11-12H2,1H3,(H,26,27,28)/q+1
InChIKeyLGKSHSTXYBJPKP-UHFFFAOYSA-N
XLogP3.36
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium?
The IUPAC name of [2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium (CID 174150883) is [2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium.
What is the SMILES notation for [2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium?
The canonical SMILES for [2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium is Cc1c(N2CCc3cnc(Nc4ccc(C[S+]=O)c(F)c4)nc3C2)cnc2c1NCCO2.
What is the InChIKey of [2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium?
The InChIKey is LGKSHSTXYBJPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN6O2S/c1-13-19(10-25-21-20(13)24-5-7-31-21)29-6-4-14-9-26-22(28-18(14)11-29)27-16-3-2-15(12-32-30)17(23)8-16/h2-3,8-10,24H,4-7,11-12H2,1H3,(H,26,27,28)/q+1.
What are the key properties of [2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium?
[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium has a molecular weight of 453.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]methyl-oxosulfanium is sourced from PubChem (CID 174150883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).