2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine

C26H26FN5S — CID 164754249

IUPAC2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine
SMILESCc1cc(F)cc(Nc2nc(NC(C)c3cccs3)c3cccc(C4=CCNCC4)c3n2)c1
InChIInChI=1S/C26H26FN5S/c1-16-13-19(27)15-20(14-16)30-26-31-24-21(18-8-10-28-11-9-18)5-3-6-22(24)25(32-26)29-17(2)23-7-4-12-33-23/h3-8,12-15,17,28H,9-11H2,1-2H3,(H2,29,30,31,32)
InChIKeyLOPOGHXXSADBOZ-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.43
Rot. Bonds6

About 2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine

2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine (PubChem CID 164754249) has the molecular formula C26H26FN5S and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine
PubChem CID164754249
Molecular FormulaC26H26FN5S
Molecular Weight459.59 g/mol
Exact Mass459.19
IUPAC Name2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine
SMILESCc1cc(F)cc(Nc2nc(NC(C)c3cccs3)c3cccc(C4=CCNCC4)c3n2)c1
InChIInChI=1S/C26H26FN5S/c1-16-13-19(27)15-20(14-16)30-26-31-24-21(18-8-10-28-11-9-18)5-3-6-22(24)25(32-26)29-17(2)23-7-4-12-33-23/h3-8,12-15,17,28H,9-11H2,1-2H3,(H2,29,30,31,32)
InChIKeyLOPOGHXXSADBOZ-UHFFFAOYSA-N
XLogP6.43
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine with MolForge

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Related Compounds

N-[(thiophen-2-yl)methyl]-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 3235425
Benzyl-(2-thiophen-2-yl-quinazolin-4-yl)-amine
CID 2573787
N-tert-butyl-6-(thiophen-3-yl)-2-(trifluoromethyl)quinazolin-4-amine
CID 5330918
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methylquinazolin-4-amine
CID 155818534
4-(4-Methylpiperazin-1-yl)-2-thiophen-2-ylquinazoline
CID 2520263
2-(Pyridin-3-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 2474854
2-(2-Methylphenylamino)-4-(N-methylphenylamino)thieno[3.2-d]pyrimidine
CID 10066220
N*2*-(4-Fluoro-2-methyl-phenyl)-N*4*-methyl-N*4*-phenyl-thieno[2,3-d]pyrimidine-2,4-diamine
CID 10361417
N*2*-(4-Fluoro-2-methyl-phenyl)-N*4*-methyl-N*4*-phenyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 10406472
N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]-N'-(thien-2-ylmethyl)thiourea
CID 16193160
4-(4-Methylpiperazin-1-yl)-7-thiophen-3-ylquinazolin-2-amine
CID 49841846
N,N-dimethyl-N''-(2-{(E)-2-[4-(methylthio)phenyl]vinyl}quinazolin-4-yl)ethane-1,2-diamine
CID 121453044

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine (CID 164754249) is 2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine is Cc1cc(F)cc(Nc2nc(NC(C)c3cccs3)c3cccc(C4=CCNCC4)c3n2)c1.
What is the InChIKey of 2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine?
The InChIKey is LOPOGHXXSADBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5S/c1-16-13-19(27)15-20(14-16)30-26-31-24-21(18-8-10-28-11-9-18)5-3-6-22(24)25(32-26)29-17(2)23-7-4-12-33-23/h3-8,12-15,17,28H,9-11H2,1-2H3,(H2,29,30,31,32).
What are the key properties of 2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine?
2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine has a molecular weight of 459.59 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-fluoro-5-methylphenyl)-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-(1-thiophen-2-ylethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 164754249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).