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

C24H22F2N6O3S — CID 164514709

IUPAC6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc(CS(C)(=O)=O)cc4F)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H22F2N6O3S/c1-12-15(9-29-23-22(12)28-5-6-35-23)14-8-19-16(21(27)20(14)26)10-30-24(32-19)31-18-4-3-13(7-17(18)25)11-36(2,33)34/h3-4,7-10,28H,5-6,11,27H2,1-2H3,(H,30,31,32)
InChIKeySOQQYBVLDQLJCJ-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.95
Rot. Bonds5

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

6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514709) has the molecular formula C24H22F2N6O3S and a molecular weight of 512.54 g/mol. Its IUPAC name is 6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID164514709
Molecular FormulaC24H22F2N6O3S
Molecular Weight512.54 g/mol
Exact Mass512.14
IUPAC Name6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc(CS(C)(=O)=O)cc4F)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C24H22F2N6O3S/c1-12-15(9-29-23-22(12)28-5-6-35-23)14-8-19-16(21(27)20(14)26)10-30-24(32-19)31-18-4-3-13(7-17(18)25)11-36(2,33)34/h3-4,7-10,28H,5-6,11,27H2,1-2H3,(H,30,31,32)
InChIKeySOQQYBVLDQLJCJ-UHFFFAOYSA-N
XLogP3.95
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164514709) is 6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccc(CS(C)(=O)=O)cc4F)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is SOQQYBVLDQLJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3S/c1-12-15(9-29-23-22(12)28-5-6-35-23)14-8-19-16(21(27)20(14)26)10-30-24(32-19)31-18-4-3-13(7-17(18)25)11-36(2,33)34/h3-4,7-10,28H,5-6,11,27H2,1-2H3,(H,30,31,32).
What are the key properties of 6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine has a molecular weight of 512.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-N-[2-fluoro-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).