6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine

C25H24FN5O3S — CID 164514611

IUPAC6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine
SMILESCc1c(-c2cc3nc(Nc4ccc([C@H](C)S(C)(=O)=O)cc4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C25H24FN5O3S/c1-14-20(13-28-24-23(14)27-8-9-34-24)19-11-22-17(10-21(19)26)12-29-25(31-22)30-18-6-4-16(5-7-18)15(2)35(3,32)33/h4-7,10-13,15,27H,8-9H2,1-3H3,(H,29,30,31)/t15-/m0/s1
InChIKeyJFTHORODDNLHPV-HNNXBMFYSA-N
MW493.56 g/mol
LogP4.79
Rot. Bonds5

About 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine

6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine (PubChem CID 164514611) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine
PubChem CID164514611
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine
SMILESCc1c(-c2cc3nc(Nc4ccc([C@H](C)S(C)(=O)=O)cc4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C25H24FN5O3S/c1-14-20(13-28-24-23(14)27-8-9-34-24)19-11-22-17(10-21(19)26)12-29-25(31-22)30-18-6-4-16(5-7-18)15(2)35(3,32)33/h4-7,10-13,15,27H,8-9H2,1-3H3,(H,29,30,31)/t15-/m0/s1
InChIKeyJFTHORODDNLHPV-HNNXBMFYSA-N
XLogP4.79
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine 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)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine?
The IUPAC name of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine (CID 164514611) is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine?
The canonical SMILES for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine is Cc1c(-c2cc3nc(Nc4ccc([C@H](C)S(C)(=O)=O)cc4)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine?
The InChIKey is JFTHORODDNLHPV-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-14-20(13-28-24-23(14)27-8-9-34-24)19-11-22-17(10-21(19)26)12-29-25(31-22)30-18-6-4-16(5-7-18)15(2)35(3,32)33/h4-7,10-13,15,27H,8-9H2,1-3H3,(H,29,30,31)/t15-/m0/s1.
What are the key properties of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine?
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine has a molecular weight of 493.56 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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)-N-[4-[(1S)-1-methylsulfonylethyl]phenyl]quinazolin-2-amine is sourced from PubChem (CID 164514611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).