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

C25H24F2N6O3S — CID 164514690

IUPAC2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCCS(=O)(=O)Cc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)c(F)c1
InChIInChI=1S/C25H24F2N6O3S/c1-3-37(34,35)12-14-4-5-19(18(26)8-14)32-25-31-11-17-20(33-25)9-15(21(27)22(17)28)16-10-30-24-23(13(16)2)29-6-7-36-24/h4-5,8-11,29H,3,6-7,12,28H2,1-2H3,(H,31,32,33)
InChIKeyDALUCSOJALAOGO-UHFFFAOYSA-N
MW526.57 g/mol
LogP4.34
Rot. Bonds6

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

2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514690) has the molecular formula C25H24F2N6O3S and a molecular weight of 526.57 g/mol. Its IUPAC name is 2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID164514690
Molecular FormulaC25H24F2N6O3S
Molecular Weight526.57 g/mol
Exact Mass526.16
IUPAC Name2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCCS(=O)(=O)Cc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)c(F)c1
InChIInChI=1S/C25H24F2N6O3S/c1-3-37(34,35)12-14-4-5-19(18(26)8-14)32-25-31-11-17-20(33-25)9-15(21(27)22(17)28)16-10-30-24-23(13(16)2)29-6-7-36-24/h4-5,8-11,29H,3,6-7,12,28H2,1-2H3,(H,31,32,33)
InChIKeyDALUCSOJALAOGO-UHFFFAOYSA-N
XLogP4.34
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 54.34
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 2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164514690) is 2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-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 2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is CCS(=O)(=O)Cc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)c(F)c1.
What is the InChIKey of 2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is DALUCSOJALAOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3S/c1-3-37(34,35)12-14-4-5-19(18(26)8-14)32-25-31-11-17-20(33-25)9-15(21(27)22(17)28)16-10-30-24-23(13(16)2)29-6-7-36-24/h4-5,8-11,29H,3,6-7,12,28H2,1-2H3,(H,31,32,33).
What are the key properties of 2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-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 526.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-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 164514690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).