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

C24H22FN5O3S — CID 163290778

IUPAC6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(methylsulfonylmethyl)phenyl]quinazolin-2-amine
SMILESCc1c(-c2cc3nc(Nc4ccc(CS(C)(=O)=O)cc4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C24H22FN5O3S/c1-14-19(12-27-23-22(14)26-7-8-33-23)18-10-21-16(9-20(18)25)11-28-24(30-21)29-17-5-3-15(4-6-17)13-34(2,31)32/h3-6,9-12,26H,7-8,13H2,1-2H3,(H,28,29,30)
InChIKeyQKDVJFUJXVLHIA-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.23
Rot. Bonds5

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

6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(methylsulfonylmethyl)phenyl]quinazolin-2-amine (PubChem CID 163290778) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 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-(methylsulfonylmethyl)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-(methylsulfonylmethyl)phenyl]quinazolin-2-amine
PubChem CID163290778
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(methylsulfonylmethyl)phenyl]quinazolin-2-amine
SMILESCc1c(-c2cc3nc(Nc4ccc(CS(C)(=O)=O)cc4)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C24H22FN5O3S/c1-14-19(12-27-23-22(14)26-7-8-33-23)18-10-21-16(9-20(18)25)11-28-24(30-21)29-17-5-3-15(4-6-17)13-34(2,31)32/h3-6,9-12,26H,7-8,13H2,1-2H3,(H,28,29,30)
InChIKeyQKDVJFUJXVLHIA-UHFFFAOYSA-N
XLogP4.23
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(methylsulfonylmethyl)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-(methylsulfonylmethyl)phenyl]quinazolin-2-amine (CID 163290778) is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(methylsulfonylmethyl)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-(methylsulfonylmethyl)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-(methylsulfonylmethyl)phenyl]quinazolin-2-amine is Cc1c(-c2cc3nc(Nc4ccc(CS(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-(methylsulfonylmethyl)phenyl]quinazolin-2-amine?
The InChIKey is QKDVJFUJXVLHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-14-19(12-27-23-22(14)26-7-8-33-23)18-10-21-16(9-20(18)25)11-28-24(30-21)29-17-5-3-15(4-6-17)13-34(2,31)32/h3-6,9-12,26H,7-8,13H2,1-2H3,(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)-N-[4-(methylsulfonylmethyl)phenyl]quinazolin-2-amine?
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-N-[4-(methylsulfonylmethyl)phenyl]quinazolin-2-amine has a molecular weight of 479.54 g/mol, XLogP of 4.23, 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-(methylsulfonylmethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 163290778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).