6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane

C24H25F2N3 — CID 144500535

IUPAC6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane
SMILESC=C/C(=C\C=C/C)c1nc(N)c2cc(-c3cccc(F)c3F)ccc2n1.CCC
InChIInChI=1S/C21H17F2N3.C3H8/c1-3-5-7-13(4-2)21-25-18-11-10-14(12-16(18)20(24)26-21)15-8-6-9-17(22)19(15)23;1-3-2/h3-12H,2H2,1H3,(H2,24,25,26);3H2,1-2H3/b5-3-,13-7+;
InChIKeyXVLYRLNEYLCBNW-AZJNDVGQSA-N
MW393.48 g/mol
LogP6.72
Rot. Bonds4

About 6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane

6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane (PubChem CID 144500535) has the molecular formula C24H25F2N3 and a molecular weight of 393.48 g/mol. Its IUPAC name is 6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane.

Molecular Properties

Compound Name6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane
PubChem CID144500535
Molecular FormulaC24H25F2N3
Molecular Weight393.48 g/mol
Exact Mass393.20
IUPAC Name6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane
SMILESC=C/C(=C\C=C/C)c1nc(N)c2cc(-c3cccc(F)c3F)ccc2n1.CCC
InChIInChI=1S/C21H17F2N3.C3H8/c1-3-5-7-13(4-2)21-25-18-11-10-14(12-16(18)20(24)26-21)15-8-6-9-17(22)19(15)23;1-3-2/h3-12H,2H2,1H3,(H2,24,25,26);3H2,1-2H3/b5-3-,13-7+;
InChIKeyXVLYRLNEYLCBNW-AZJNDVGQSA-N
XLogP6.72
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane?
The IUPAC name of 6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane (CID 144500535) is 6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane.
What is the SMILES notation for 6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane?
The canonical SMILES for 6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane is C=C/C(=C\C=C/C)c1nc(N)c2cc(-c3cccc(F)c3F)ccc2n1.CCC.
What is the InChIKey of 6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane?
The InChIKey is XVLYRLNEYLCBNW-AZJNDVGQSA-N. The full InChI is InChI=1S/C21H17F2N3.C3H8/c1-3-5-7-13(4-2)21-25-18-11-10-14(12-16(18)20(24)26-21)15-8-6-9-17(22)19(15)23;1-3-2/h3-12H,2H2,1H3,(H2,24,25,26);3H2,1-2H3/b5-3-,13-7+;.
What are the key properties of 6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane?
6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane has a molecular weight of 393.48 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane is sourced from PubChem (CID 144500535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).