2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid

C28H22FIN6O3 — CID 147233299

IUPAC2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid
SMILESN#COc1ccc(C#N)cc1N1C(N2CCN(c3ccc(F)cc3)CC2)=Nc2c(I)cccc2C1CC(=O)O
InChIInChI=1S/C28H22FIN6O3/c29-19-5-7-20(8-6-19)34-10-12-35(13-11-34)28-33-27-21(2-1-3-22(27)30)23(15-26(37)38)36(28)24-14-18(16-31)4-9-25(24)39-17-32/h1-9,14,23H,10-13,15H2,(H,37,38)
InChIKeyCJIGKGVXUSDMPB-UHFFFAOYSA-N
MW636.43 g/mol
LogP5.01
Rot. Bonds5

About 2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid

2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid (PubChem CID 147233299) has the molecular formula C28H22FIN6O3 and a molecular weight of 636.43 g/mol. Its IUPAC name is 2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid
PubChem CID147233299
Molecular FormulaC28H22FIN6O3
Molecular Weight636.43 g/mol
Exact Mass636.08
IUPAC Name2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid
SMILESN#COc1ccc(C#N)cc1N1C(N2CCN(c3ccc(F)cc3)CC2)=Nc2c(I)cccc2C1CC(=O)O
InChIInChI=1S/C28H22FIN6O3/c29-19-5-7-20(8-6-19)34-10-12-35(13-11-34)28-33-27-21(2-1-3-22(27)30)23(15-26(37)38)36(28)24-14-18(16-31)4-9-25(24)39-17-32/h1-9,14,23H,10-13,15H2,(H,37,38)
InChIKeyCJIGKGVXUSDMPB-UHFFFAOYSA-N
XLogP5.01
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.43
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 18444431
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid
CID 11576765
2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid
CID 58824007
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 12993535
CID 175827916
CID 175827916
2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 18444406
4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid
CID 18444409
2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824043
2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 89432830
2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824109
tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 69336068
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid (CID 147233299) is 2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid is N#COc1ccc(C#N)cc1N1C(N2CCN(c3ccc(F)cc3)CC2)=Nc2c(I)cccc2C1CC(=O)O.
What is the InChIKey of 2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid?
The InChIKey is CJIGKGVXUSDMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FIN6O3/c29-19-5-7-20(8-6-19)34-10-12-35(13-11-34)28-33-27-21(2-1-3-22(27)30)23(15-26(37)38)36(28)24-14-18(16-31)4-9-25(24)39-17-32/h1-9,14,23H,10-13,15H2,(H,37,38).
What are the key properties of 2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid?
2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid has a molecular weight of 636.43 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanato-5-cyanophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-8-iodo-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 147233299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).