3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile

C25H22FN7O — CID 163290917

IUPAC3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile
SMILESCc1c(-c2cc3nc(Nc4ccc(CCC#N)cc4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H22FN7O/c1-14-18(12-30-24-23(14)29-9-10-34-24)17-11-20-19(22(28)21(17)26)13-31-25(33-20)32-16-6-4-15(5-7-16)3-2-8-27/h4-7,11-13,29H,2-3,9-10,28H2,1H3,(H,31,32,33)
InChIKeyIHOYRFANEMUHQG-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.73
Rot. Bonds5

About 3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile

3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile (PubChem CID 163290917) has the molecular formula C25H22FN7O and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile
PubChem CID163290917
Molecular FormulaC25H22FN7O
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile
SMILESCc1c(-c2cc3nc(Nc4ccc(CCC#N)cc4)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H22FN7O/c1-14-18(12-30-24-23(14)29-9-10-34-24)17-11-20-19(22(28)21(17)26)13-31-25(33-20)32-16-6-4-15(5-7-16)3-2-8-27/h4-7,11-13,29H,2-3,9-10,28H2,1H3,(H,31,32,33)
InChIKeyIHOYRFANEMUHQG-UHFFFAOYSA-N
XLogP4.73
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile?
The IUPAC name of 3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile (CID 163290917) is 3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile is Cc1c(-c2cc3nc(Nc4ccc(CCC#N)cc4)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile?
The InChIKey is IHOYRFANEMUHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O/c1-14-18(12-30-24-23(14)29-9-10-34-24)17-11-20-19(22(28)21(17)26)13-31-25(33-20)32-16-6-4-15(5-7-16)3-2-8-27/h4-7,11-13,29H,2-3,9-10,28H2,1H3,(H,31,32,33).
What are the key properties of 3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile?
3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile has a molecular weight of 455.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]propanenitrile is sourced from PubChem (CID 163290917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).