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

C25H25FN6O4S — CID 163290766

IUPAC6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCOc1cc(CS(C)(=O)=O)ccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1
InChIInChI=1S/C25H25FN6O4S/c1-13-16(10-29-24-23(13)28-6-7-36-24)15-9-19-17(22(27)21(15)26)11-30-25(32-19)31-18-5-4-14(8-20(18)35-2)12-37(3,33)34/h4-5,8-11,28H,6-7,12,27H2,1-3H3,(H,30,31,32)
InChIKeyMKHRIFDGPVIBKI-UHFFFAOYSA-N
MW524.58 g/mol
LogP3.82
Rot. Bonds6

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

6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 163290766) has the molecular formula C25H25FN6O4S and a molecular weight of 524.58 g/mol. Its IUPAC name is 6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID163290766
Molecular FormulaC25H25FN6O4S
Molecular Weight524.58 g/mol
Exact Mass524.16
IUPAC Name6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCOc1cc(CS(C)(=O)=O)ccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1
InChIInChI=1S/C25H25FN6O4S/c1-13-16(10-29-24-23(13)28-6-7-36-24)15-9-19-17(22(27)21(15)26)11-30-25(32-19)31-18-5-4-14(8-20(18)35-2)12-37(3,33)34/h4-5,8-11,28H,6-7,12,27H2,1-3H3,(H,30,31,32)
InChIKeyMKHRIFDGPVIBKI-UHFFFAOYSA-N
XLogP3.82
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)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 6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 163290766) is 6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-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 6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is COc1cc(CS(C)(=O)=O)ccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1.
What is the InChIKey of 6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is MKHRIFDGPVIBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4S/c1-13-16(10-29-24-23(13)28-6-7-36-24)15-9-19-17(22(27)21(15)26)11-30-25(32-19)31-18-5-4-14(8-20(18)35-2)12-37(3,33)34/h4-5,8-11,28H,6-7,12,27H2,1-3H3,(H,30,31,32).
What are the key properties of 6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-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 524.58 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-N-[2-methoxy-4-(methylsulfonylmethyl)phenyl]-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 163290766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).