2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline

C28H26N7O3S- — CID 175199458

IUPAC2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline
SMILESCC(=O)N1CCN(c2cccc(Nc3ncc4cccc(-c5ccc(N(CC#N)S(=O)[O-])cc5)c4n3)c2)CC1
InChIInChI=1S/C28H27N7O3S/c1-20(36)33-14-16-34(17-15-33)25-6-3-5-23(18-25)31-28-30-19-22-4-2-7-26(27(22)32-28)21-8-10-24(11-9-21)35(13-12-29)39(37)38/h2-11,18-19H,13-17H2,1H3,(H,37,38)(H,30,31,32)/p-1
InChIKeyZFPMUEMGJZUQEJ-UHFFFAOYSA-M
MW540.63 g/mol
LogP3.83
Rot. Bonds7

About 2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline

2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline (PubChem CID 175199458) has the molecular formula C28H26N7O3S- and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline.

Molecular Properties

Compound Name2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline
PubChem CID175199458
Molecular FormulaC28H26N7O3S-
Molecular Weight540.63 g/mol
Exact Mass540.18
IUPAC Name2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline
SMILESCC(=O)N1CCN(c2cccc(Nc3ncc4cccc(-c5ccc(N(CC#N)S(=O)[O-])cc5)c4n3)c2)CC1
InChIInChI=1S/C28H27N7O3S/c1-20(36)33-14-16-34(17-15-33)25-6-3-5-23(18-25)31-28-30-19-22-4-2-7-26(27(22)32-28)21-8-10-24(11-9-21)35(13-12-29)39(37)38/h2-11,18-19H,13-17H2,1H3,(H,37,38)(H,30,31,32)/p-1
InChIKeyZFPMUEMGJZUQEJ-UHFFFAOYSA-M
XLogP3.83
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.63
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[[8-[4-[2-cyanoethyl(sulfinato)amino]phenyl]quinazolin-2-yl]amino]phenyl]methyl]morpholine
CID 174830349
4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
CID 145226202
1-[4-[3-[[8-(4-propylanilino)quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 141466474
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen
CID 145226282
2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline
CID 175196266
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-prop-1-en-2-ylquinazolin-2-amine
CID 145226199
4-[[8-[5-[(4-acetylpiperazin-1-yl)methyl]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67101985
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile
CID 169275281
N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 169275307
N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]quinazolin-8-yl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 123768917
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528
8-[1-(3-ethyl-1-ethylsulfanylazetidin-3-yl)pyrazol-4-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;formamide
CID 145226267

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline?
The IUPAC name of 2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline (CID 175199458) is 2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline.
What is the SMILES notation for 2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline?
The canonical SMILES for 2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline is CC(=O)N1CCN(c2cccc(Nc3ncc4cccc(-c5ccc(N(CC#N)S(=O)[O-])cc5)c4n3)c2)CC1.
What is the InChIKey of 2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline?
The InChIKey is ZFPMUEMGJZUQEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27N7O3S/c1-20(36)33-14-16-34(17-15-33)25-6-3-5-23(18-25)31-28-30-19-22-4-2-7-26(27(22)32-28)21-8-10-24(11-9-21)35(13-12-29)39(37)38/h2-11,18-19H,13-17H2,1H3,(H,37,38)(H,30,31,32)/p-1.
What are the key properties of 2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline?
2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline has a molecular weight of 540.63 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline is sourced from PubChem (CID 175199458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).