4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine

C23H23ClFN5O — CID 58998309

IUPAC4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine
SMILESCC(C)(C#Cc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N)N1CCOCC1
InChIInChI=1S/C23H23ClFN5O/c1-23(2,30-7-9-31-10-8-30)6-5-15-11-21-17(13-20(15)26)22(28-14-27-21)29-16-3-4-19(25)18(24)12-16/h3-4,11-14H,7-10,26H2,1-2H3,(H,27,28,29)
InChIKeyVBBMLDRMDGPWDJ-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.21
Rot. Bonds3

About 4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine (PubChem CID 58998309) has the molecular formula C23H23ClFN5O and a molecular weight of 439.92 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine
PubChem CID58998309
Molecular FormulaC23H23ClFN5O
Molecular Weight439.92 g/mol
Exact Mass439.16
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine
SMILESCC(C)(C#Cc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N)N1CCOCC1
InChIInChI=1S/C23H23ClFN5O/c1-23(2,30-7-9-31-10-8-30)6-5-15-11-21-17(13-20(15)26)22(28-14-27-21)29-16-3-4-19(25)18(24)12-16/h3-4,11-14H,7-10,26H2,1-2H3,(H,27,28,29)
InChIKeyVBBMLDRMDGPWDJ-UHFFFAOYSA-N
XLogP4.21
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinoline-3-carbonitrile
CID 163562453
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylprop-1-ynyl)quinazolin-6-yl]methanesulfonamide
CID 58998066
4-N-(3-chloro-4-fluorophenyl)-7-(3-morpholin-4-ylpropoxy)quinazoline-4,6-diamine
CID 10137640
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide
CID 58998197
N-[4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)quinazolin-6-yl]prop-2-enamide
CID 58998004
N-[4-(3-chloro-4-fluoroanilino)-7-(4-morpholin-4-ylbut-1-ynyl)quinazolin-6-yl]methanesulfonamide
CID 58998213
N-[4-(3-chloro-4-fluoroanilino)-7-[3-methyl-3-(4-methylperoxysulfanylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]methanesulfonamide
CID 58998354
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(isocyanomethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]prop-2-enamide
CID 58998137
N-(3-chloro-4-fluorophenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine
CID 10216482
4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine
CID 66584139
N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine
CID 58998362
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine (CID 58998309) is 4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine is CC(C)(C#Cc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N)N1CCOCC1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine?
The InChIKey is VBBMLDRMDGPWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O/c1-23(2,30-7-9-31-10-8-30)6-5-15-11-21-17(13-20(15)26)22(28-14-27-21)29-16-3-4-19(25)18(24)12-16/h3-4,11-14H,7-10,26H2,1-2H3,(H,27,28,29).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine has a molecular weight of 439.92 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-7-(3-methyl-3-morpholin-4-ylbut-1-ynyl)quinazoline-4,6-diamine is sourced from PubChem (CID 58998309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).