6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine

C23H21FN6O3S — CID 164514625

IUPAC6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc(S(C)(=O)=O)cc4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H21FN6O3S/c1-12-16(10-27-22-21(12)26-7-8-33-22)15-9-18-17(20(25)19(15)24)11-28-23(30-18)29-13-3-5-14(6-4-13)34(2,31)32/h3-6,9-11,26H,7-8,25H2,1-2H3,(H,28,29,30)
InChIKeyLQCWJAITYCYAPI-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.67
Rot. Bonds4

About 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine

6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine (PubChem CID 164514625) has the molecular formula C23H21FN6O3S and a molecular weight of 480.53 g/mol. Its IUPAC name is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine
PubChem CID164514625
Molecular FormulaC23H21FN6O3S
Molecular Weight480.53 g/mol
Exact Mass480.14
IUPAC Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc(S(C)(=O)=O)cc4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C23H21FN6O3S/c1-12-16(10-27-22-21(12)26-7-8-33-22)15-9-18-17(20(25)19(15)24)11-28-23(30-18)29-13-3-5-14(6-4-13)34(2,31)32/h3-6,9-11,26H,7-8,25H2,1-2H3,(H,28,29,30)
InChIKeyLQCWJAITYCYAPI-UHFFFAOYSA-N
XLogP3.67
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine (CID 164514625) is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccc(S(C)(=O)=O)cc4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine?
The InChIKey is LQCWJAITYCYAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3S/c1-12-16(10-27-22-21(12)26-7-8-33-22)15-9-18-17(20(25)19(15)24)11-28-23(30-18)29-13-3-5-14(6-4-13)34(2,31)32/h3-6,9-11,26H,7-8,25H2,1-2H3,(H,28,29,30).
What are the key properties of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine?
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine has a molecular weight of 480.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(4-methylsulfonylphenyl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).