7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine

C27H27F2N5O — CID 141446359

IUPAC7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine
SMILESCOCCN1CCN(c2ccc(Nc3ncc4ccc(F)c(-c5ccccc5)c4n3)cc2F)CC1
InChIInChI=1S/C27H27F2N5O/c1-35-16-15-33-11-13-34(14-12-33)24-10-8-21(17-23(24)29)31-27-30-18-20-7-9-22(28)25(26(20)32-27)19-5-3-2-4-6-19/h2-10,17-18H,11-16H2,1H3,(H,30,31,32)
InChIKeyIGRJWDCUOFSFOT-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.09
Rot. Bonds7

About 7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine

7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine (PubChem CID 141446359) has the molecular formula C27H27F2N5O and a molecular weight of 475.54 g/mol. Its IUPAC name is 7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine.

Molecular Properties

Compound Name7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine
PubChem CID141446359
Molecular FormulaC27H27F2N5O
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine
SMILESCOCCN1CCN(c2ccc(Nc3ncc4ccc(F)c(-c5ccccc5)c4n3)cc2F)CC1
InChIInChI=1S/C27H27F2N5O/c1-35-16-15-33-11-13-34(14-12-33)24-10-8-21(17-23(24)29)31-27-30-18-20-7-9-22(28)25(26(20)32-27)19-5-3-2-4-6-19/h2-10,17-18H,11-16H2,1H3,(H,30,31,32)
InChIKeyIGRJWDCUOFSFOT-UHFFFAOYSA-N
XLogP5.09
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118163015
N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-4-(2-methoxyphenoxy)pyrimidine-5-carboxamide
CID 69066789
N-(2,6-dimethylphenyl)-4-(2-ethylphenoxy)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69064706
8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)-6-phenylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 66760579
N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate
CID 126600126
6-(4-bromophenyl)-N-[4-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]phenyl]benzo[h]quinazolin-2-amine
CID 163900718
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
(6R)-6-(2-fluorophenyl)-N-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 59489803
5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 165158049
4-(4-chloro-2-methoxyphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69066170
6-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-17-pyrimidin-2-yl-1,5,7,9,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,5,7,9,11,13,15-heptaen-2-one
CID 67607764
4-(2-chlorophenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69065935

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine?
The IUPAC name of 7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine (CID 141446359) is 7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine.
What is the SMILES notation for 7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine?
The canonical SMILES for 7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine is COCCN1CCN(c2ccc(Nc3ncc4ccc(F)c(-c5ccccc5)c4n3)cc2F)CC1.
What is the InChIKey of 7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine?
The InChIKey is IGRJWDCUOFSFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O/c1-35-16-15-33-11-13-34(14-12-33)24-10-8-21(17-23(24)29)31-27-30-18-20-7-9-22(28)25(26(20)32-27)19-5-3-2-4-6-19/h2-10,17-18H,11-16H2,1H3,(H,30,31,32).
What are the key properties of 7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine?
7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine has a molecular weight of 475.54 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-8-phenylquinazolin-2-amine is sourced from PubChem (CID 141446359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).