3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline

C36H42F2N4 — CID 134527107

IUPAC3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline
SMILESC=C=C(CC)CC1c2cccc(F)c2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cc(C(C)(C)C)ccc1CC
InChIInChI=1S/C36H42F2N4/c1-7-25(8-2)23-33-30-11-10-12-31(38)34(30)39-35(41-21-19-40(20-22-41)29-17-15-28(37)16-18-29)42(33)32-24-27(36(4,5)6)14-13-26(32)9-3/h10-18,24,33H,1,8-9,19-23H2,2-6H3
InChIKeyPXIBCBFKKLOHLL-UHFFFAOYSA-N
MW568.76 g/mol
LogP8.71
Rot. Bonds6

About 3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline

3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline (PubChem CID 134527107) has the molecular formula C36H42F2N4 and a molecular weight of 568.76 g/mol. Its IUPAC name is 3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline.

Molecular Properties

Compound Name3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline
PubChem CID134527107
Molecular FormulaC36H42F2N4
Molecular Weight568.76 g/mol
Exact Mass568.34
IUPAC Name3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline
SMILESC=C=C(CC)CC1c2cccc(F)c2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cc(C(C)(C)C)ccc1CC
InChIInChI=1S/C36H42F2N4/c1-7-25(8-2)23-33-30-11-10-12-31(38)34(30)39-35(41-21-19-40(20-22-41)29-17-15-28(37)16-18-29)42(33)32-24-27(36(4,5)6)14-13-26(32)9-3/h10-18,24,33H,1,8-9,19-23H2,2-6H3
InChIKeyPXIBCBFKKLOHLL-UHFFFAOYSA-N
XLogP8.71
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline?
The IUPAC name of 3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline (CID 134527107) is 3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline.
What is the SMILES notation for 3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline?
The canonical SMILES for 3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline is C=C=C(CC)CC1c2cccc(F)c2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cc(C(C)(C)C)ccc1CC.
What is the InChIKey of 3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline?
The InChIKey is PXIBCBFKKLOHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N4/c1-7-25(8-2)23-33-30-11-10-12-31(38)34(30)39-35(41-21-19-40(20-22-41)29-17-15-28(37)16-18-29)42(33)32-24-27(36(4,5)6)14-13-26(32)9-3/h10-18,24,33H,1,8-9,19-23H2,2-6H3.
What are the key properties of 3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline?
3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline has a molecular weight of 568.76 g/mol, XLogP of 8.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2-ethylphenyl)-4-(2-ethylbuta-2,3-dienyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazoline is sourced from PubChem (CID 134527107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).