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

C22H20FN7O — CID 164514636

IUPAC6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine
SMILESCc1ncccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1
InChIInChI=1S/C22H20FN7O/c1-11-14(9-27-21-20(11)26-6-7-31-21)13-8-17-15(19(24)18(13)23)10-28-22(30-17)29-16-4-3-5-25-12(16)2/h3-5,8-10,26H,6-7,24H2,1-2H3,(H,28,29,30)
InChIKeyOFIGGUIVWGYPQZ-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.97
Rot. Bonds3

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

6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine (PubChem CID 164514636) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine
PubChem CID164514636
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine
SMILESCc1ncccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1
InChIInChI=1S/C22H20FN7O/c1-11-14(9-27-21-20(11)26-6-7-31-21)13-8-17-15(19(24)18(13)23)10-28-22(30-17)29-16-4-3-5-25-12(16)2/h3-5,8-10,26H,6-7,24H2,1-2H3,(H,28,29,30)
InChIKeyOFIGGUIVWGYPQZ-UHFFFAOYSA-N
XLogP3.97
TPSA110.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine (CID 164514636) is 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine is Cc1ncccc1Nc1ncc2c(N)c(F)c(-c3cnc4c(c3C)NCCO4)cc2n1.
What is the InChIKey of 6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine?
The InChIKey is OFIGGUIVWGYPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c1-11-14(9-27-21-20(11)26-6-7-31-21)13-8-17-15(19(24)18(13)23)10-28-22(30-17)29-16-4-3-5-25-12(16)2/h3-5,8-10,26H,6-7,24H2,1-2H3,(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)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine?
6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine has a molecular weight of 417.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 3 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)-2-N-(2-methyl-3-pyridinyl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).