N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane

C30H27F4N3 — CID 144501391

IUPACN-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane
SMILESC=C/C(=C\C=C/C)c1nc(Nc2ccc(F)c(F)c2)c2ccc(-c3cc(F)cc(F)c3)cc2n1.CCC
InChIInChI=1S/C27H19F4N3.C3H8/c1-3-5-6-16(4-2)26-33-25-13-17(18-11-19(28)14-20(29)12-18)7-9-22(25)27(34-26)32-21-8-10-23(30)24(31)15-21;1-3-2/h3-15H,2H2,1H3,(H,32,33,34);3H2,1-2H3/b5-3-,16-6+;
InChIKeyJRTRBWQQPYUYLR-DDLPENQBSA-N
MW505.56 g/mol
LogP9.16
Rot. Bonds6

About N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane

N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane (PubChem CID 144501391) has the molecular formula C30H27F4N3 and a molecular weight of 505.56 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane
PubChem CID144501391
Molecular FormulaC30H27F4N3
Molecular Weight505.56 g/mol
Exact Mass505.21
IUPAC NameN-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane
SMILESC=C/C(=C\C=C/C)c1nc(Nc2ccc(F)c(F)c2)c2ccc(-c3cc(F)cc(F)c3)cc2n1.CCC
InChIInChI=1S/C27H19F4N3.C3H8/c1-3-5-6-16(4-2)26-33-25-13-17(18-11-19(28)14-20(29)12-18)7-9-22(25)27(34-26)32-21-8-10-23(30)24(31)15-21;1-3-2/h3-15H,2H2,1H3,(H,32,33,34);3H2,1-2H3/b5-3-,16-6+;
InChIKeyJRTRBWQQPYUYLR-DDLPENQBSA-N
XLogP9.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 59.16
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 N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane?
The IUPAC name of N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane (CID 144501391) is N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane.
What is the SMILES notation for N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane?
The canonical SMILES for N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane is C=C/C(=C\C=C/C)c1nc(Nc2ccc(F)c(F)c2)c2ccc(-c3cc(F)cc(F)c3)cc2n1.CCC.
What is the InChIKey of N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane?
The InChIKey is JRTRBWQQPYUYLR-DDLPENQBSA-N. The full InChI is InChI=1S/C27H19F4N3.C3H8/c1-3-5-6-16(4-2)26-33-25-13-17(18-11-19(28)14-20(29)12-18)7-9-22(25)27(34-26)32-21-8-10-23(30)24(31)15-21;1-3-2/h3-15H,2H2,1H3,(H,32,33,34);3H2,1-2H3/b5-3-,16-6+;.
What are the key properties of N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane?
N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane has a molecular weight of 505.56 g/mol, XLogP of 9.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-7-(3,5-difluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]quinazolin-4-amine;propane is sourced from PubChem (CID 144501391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).