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

C23H22FN7O — CID 164514721

IUPAC2-N-(6-ethyl-3-pyridinyl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCCc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)cn1
InChIInChI=1S/C23H22FN7O/c1-3-13-4-5-14(9-27-13)30-23-29-11-17-18(31-23)8-15(19(24)20(17)25)16-10-28-22-21(12(16)2)26-6-7-32-22/h4-5,8-11,26H,3,6-7,25H2,1-2H3,(H,29,30,31)
InChIKeyIWXUONCXZDAVFW-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.23
Rot. Bonds4

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

2-N-(6-ethyl-3-pyridinyl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514721) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-N-(6-ethyl-3-pyridinyl)-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-(6-ethyl-3-pyridinyl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID164514721
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name2-N-(6-ethyl-3-pyridinyl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCCc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)cn1
InChIInChI=1S/C23H22FN7O/c1-3-13-4-5-14(9-27-13)30-23-29-11-17-18(31-23)8-15(19(24)20(17)25)16-10-28-22-21(12(16)2)26-6-7-32-22/h4-5,8-11,26H,3,6-7,25H2,1-2H3,(H,29,30,31)
InChIKeyIWXUONCXZDAVFW-UHFFFAOYSA-N
XLogP4.23
TPSA110.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N-(6-ethyl-3-pyridinyl)-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-(6-ethyl-3-pyridinyl)-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-(6-ethyl-3-pyridinyl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164514721) is 2-N-(6-ethyl-3-pyridinyl)-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-(6-ethyl-3-pyridinyl)-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-(6-ethyl-3-pyridinyl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is CCc1ccc(Nc2ncc3c(N)c(F)c(-c4cnc5c(c4C)NCCO5)cc3n2)cn1.
What is the InChIKey of 2-N-(6-ethyl-3-pyridinyl)-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 IWXUONCXZDAVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-3-13-4-5-14(9-27-13)30-23-29-11-17-18(31-23)8-15(19(24)20(17)25)16-10-28-22-21(12(16)2)26-6-7-32-22/h4-5,8-11,26H,3,6-7,25H2,1-2H3,(H,29,30,31).
What are the key properties of 2-N-(6-ethyl-3-pyridinyl)-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
2-N-(6-ethyl-3-pyridinyl)-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 431.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(6-ethyl-3-pyridinyl)-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 164514721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).