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

C26H24F3N7O — CID 164514708

IUPAC2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C)CC5(F)F)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H24F3N7O/c1-13-17(9-32-24-23(13)31-5-6-37-24)16-8-20-18(22(30)21(16)27)10-33-25(35-20)34-15-3-4-19-14(7-15)11-36(2)12-26(19,28)29/h3-4,7-10,31H,5-6,11-12,30H2,1-2H3,(H,33,34,35)
InChIKeyJUGXFGLVSJMARD-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.81
Rot. Bonds3

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

2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514708) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID164514708
Molecular FormulaC26H24F3N7O
Molecular Weight507.52 g/mol
Exact Mass507.20
IUPAC Name2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C)CC5(F)F)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C26H24F3N7O/c1-13-17(9-32-24-23(13)31-5-6-37-24)16-8-20-18(22(30)21(16)27)10-33-25(35-20)34-15-3-4-19-14(7-15)11-36(2)12-26(19,28)29/h3-4,7-10,31H,5-6,11-12,30H2,1-2H3,(H,33,34,35)
InChIKeyJUGXFGLVSJMARD-UHFFFAOYSA-N
XLogP4.81
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164514708) is 2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-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 2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C)CC5(F)F)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is JUGXFGLVSJMARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-13-17(9-32-24-23(13)31-5-6-37-24)16-8-20-18(22(30)21(16)27)10-33-25(35-20)34-15-3-4-19-14(7-15)11-36(2)12-26(19,28)29/h3-4,7-10,31H,5-6,11-12,30H2,1-2H3,(H,33,34,35).
What are the key properties of 2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-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 507.52 g/mol, XLogP of 4.81, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4,4-difluoro-2-methyl-1,3-dihydroisoquinolin-7-yl)-6-fluoro-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 164514708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).