N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide

C28H32N6O4S2 — CID 169275307

IUPACN-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCc1cc(Nc2ncc3cccc(-c4ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C28H32N6O4S2/c1-20-18-23(10-13-26(20)33-16-14-32(2)15-17-33)30-28-29-19-22-6-5-7-25(27(22)31-28)21-8-11-24(12-9-21)34(39(3,35)36)40(4,37)38/h5-13,18-19H,14-17H2,1-4H3,(H,29,30,31)
InChIKeyCAIFAKJNTILKTD-UHFFFAOYSA-N
MW580.74 g/mol
LogP3.83
Rot. Bonds7

About N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide

N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 169275307) has the molecular formula C28H32N6O4S2 and a molecular weight of 580.74 g/mol. Its IUPAC name is N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID169275307
Molecular FormulaC28H32N6O4S2
Molecular Weight580.74 g/mol
Exact Mass580.19
IUPAC NameN-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCc1cc(Nc2ncc3cccc(-c4ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C28H32N6O4S2/c1-20-18-23(10-13-26(20)33-16-14-32(2)15-17-33)30-28-29-19-22-6-5-7-25(27(22)31-28)21-8-11-24(12-9-21)34(39(3,35)36)40(4,37)38/h5-13,18-19H,14-17H2,1-4H3,(H,29,30,31)
InChIKeyCAIFAKJNTILKTD-UHFFFAOYSA-N
XLogP3.83
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzonitrile
CID 169275281
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide
CID 169275296
tert-butyl (2S,6R)-2,6-dimethyl-4-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]benzoyl]piperazine-1-carboxylate
CID 169275319
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen
CID 145226282
N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine
CID 175553544
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496
2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline
CID 175196266
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528
2-ethyl-1-(3-methoxyphenyl)-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 59555941
N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 139555785
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
N-tert-butyl-3-[[5-cyano-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 134130282

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide (CID 169275307) is N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide is Cc1cc(Nc2ncc3cccc(-c4ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc4)c3n2)ccc1N1CCN(C)CC1.
What is the InChIKey of N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is CAIFAKJNTILKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S2/c1-20-18-23(10-13-26(20)33-16-14-32(2)15-17-33)30-28-29-19-22-6-5-7-25(27(22)31-28)21-8-11-24(12-9-21)34(39(3,35)36)40(4,37)38/h5-13,18-19H,14-17H2,1-4H3,(H,29,30,31).
What are the key properties of N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 580.74 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 169275307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).