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

C23H20ClFN6O3S — CID 163290853

IUPAC7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
SMILESCS(=O)(=O)Cc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4Cl)NCCO5)cc3n2)cc1
InChIInChI=1S/C23H20ClFN6O3S/c1-35(32,33)11-12-2-4-13(5-3-12)30-23-29-10-16-17(31-23)8-14(19(25)20(16)26)15-9-28-22-21(18(15)24)27-6-7-34-22/h2-5,8-10,27H,6-7,11,26H2,1H3,(H,29,30,31)
InChIKeyAYGLIIWRUWMZGZ-UHFFFAOYSA-N
MW514.97 g/mol
LogP4.16
Rot. Bonds5

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

7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine (PubChem CID 163290853) has the molecular formula C23H20ClFN6O3S and a molecular weight of 514.97 g/mol. Its IUPAC name is 7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine.

Molecular Properties

Compound Name7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
PubChem CID163290853
Molecular FormulaC23H20ClFN6O3S
Molecular Weight514.97 g/mol
Exact Mass514.10
IUPAC Name7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
SMILESCS(=O)(=O)Cc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4Cl)NCCO5)cc3n2)cc1
InChIInChI=1S/C23H20ClFN6O3S/c1-35(32,33)11-12-2-4-13(5-3-12)30-23-29-10-16-17(31-23)8-14(19(25)20(16)26)15-9-28-22-21(18(15)24)27-6-7-34-22/h2-5,8-10,27H,6-7,11,26H2,1H3,(H,29,30,31)
InChIKeyAYGLIIWRUWMZGZ-UHFFFAOYSA-N
XLogP4.16
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.97
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine?
The IUPAC name of 7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine (CID 163290853) is 7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine.
What is the SMILES notation for 7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine?
The canonical SMILES for 7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine is CS(=O)(=O)Cc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4Cl)NCCO5)cc3n2)cc1.
What is the InChIKey of 7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine?
The InChIKey is AYGLIIWRUWMZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O3S/c1-35(32,33)11-12-2-4-13(5-3-12)30-23-29-10-16-17(31-23)8-14(19(25)20(16)26)15-9-28-22-21(18(15)24)27-6-7-34-22/h2-5,8-10,27H,6-7,11,26H2,1H3,(H,29,30,31).
What are the key properties of 7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine?
7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine has a molecular weight of 514.97 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-chloro-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6-fluoro-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine is sourced from PubChem (CID 163290853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).