2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(3,3,8-trimethyl-1,2-dihydropyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine

C27H28F2N6O3S — CID 164514700

IUPAC2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(3,3,8-trimethyl-1,2-dihydropyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCCS(=O)(=O)Cc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCC(C)(C)O5)cc3n2)c(F)c1
InChIInChI=1S/C27H28F2N6O3S/c1-5-39(36,37)12-15-6-7-20(19(28)8-15)34-26-32-11-18-21(35-26)9-16(22(29)23(18)30)17-10-31-25-24(14(17)2)33-13-27(3,4)38-25/h6-11,33H,5,12-13,30H2,1-4H3,(H,32,34,35)
InChIKeyYJPUOEIDARQLAV-UHFFFAOYSA-N
MW554.62 g/mol
LogP5.12
Rot. Bonds6

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

2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(3,3,8-trimethyl-1,2-dihydropyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514700) has the molecular formula C27H28F2N6O3S and a molecular weight of 554.62 g/mol. Its IUPAC name is 2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(3,3,8-trimethyl-1,2-dihydropyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(3,3,8-trimethyl-1,2-dihydropyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID164514700
Molecular FormulaC27H28F2N6O3S
Molecular Weight554.62 g/mol
Exact Mass554.19
IUPAC Name2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(3,3,8-trimethyl-1,2-dihydropyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCCS(=O)(=O)Cc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCC(C)(C)O5)cc3n2)c(F)c1
InChIInChI=1S/C27H28F2N6O3S/c1-5-39(36,37)12-15-6-7-20(19(28)8-15)34-26-32-11-18-21(35-26)9-16(22(29)23(18)30)17-10-31-25-24(14(17)2)33-13-27(3,4)38-25/h6-11,33H,5,12-13,30H2,1-4H3,(H,32,34,35)
InChIKeyYJPUOEIDARQLAV-UHFFFAOYSA-N
XLogP5.12
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.12
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-(3,3,8-trimethyl-1,2-dihydropyrido[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-(3,3,8-trimethyl-1,2-dihydropyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164514700) is 2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(3,3,8-trimethyl-1,2-dihydropyrido[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-(3,3,8-trimethyl-1,2-dihydropyrido[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-(3,3,8-trimethyl-1,2-dihydropyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is CCS(=O)(=O)Cc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCC(C)(C)O5)cc3n2)c(F)c1.
What is the InChIKey of 2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(3,3,8-trimethyl-1,2-dihydropyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is YJPUOEIDARQLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O3S/c1-5-39(36,37)12-15-6-7-20(19(28)8-15)34-26-32-11-18-21(35-26)9-16(22(29)23(18)30)17-10-31-25-24(14(17)2)33-13-27(3,4)38-25/h6-11,33H,5,12-13,30H2,1-4H3,(H,32,34,35).
What are the key properties of 2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(3,3,8-trimethyl-1,2-dihydropyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
2-N-[4-(ethylsulfonylmethyl)-2-fluorophenyl]-6-fluoro-7-(3,3,8-trimethyl-1,2-dihydropyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine has a molecular weight of 554.62 g/mol, XLogP of 5.12, 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-(3,3,8-trimethyl-1,2-dihydropyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).