2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline

C22H21N5O4S2 — CID 175196266

IUPAC2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline
SMILESCN(c1ccc(Nc2ncc3cccc(-c4ccc(N(C)S(=O)O)cc4)c3n2)cc1)S(=O)O
InChIInChI=1S/C22H21N5O4S2/c1-26(32(28)29)18-10-6-15(7-11-18)20-5-3-4-16-14-23-22(25-21(16)20)24-17-8-12-19(13-9-17)27(2)33(30)31/h3-14H,1-2H3,(H,28,29)(H,30,31)(H,23,24,25)
InChIKeyDLIBUDGVDCCNQJ-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.19
Rot. Bonds7

About 2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline

2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline (PubChem CID 175196266) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline.

Molecular Properties

Compound Name2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline
PubChem CID175196266
Molecular FormulaC22H21N5O4S2
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC Name2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline
SMILESCN(c1ccc(Nc2ncc3cccc(-c4ccc(N(C)S(=O)O)cc4)c3n2)cc1)S(=O)O
InChIInChI=1S/C22H21N5O4S2/c1-26(32(28)29)18-10-6-15(7-11-18)20-5-3-4-16-14-23-22(25-21(16)20)24-17-8-12-19(13-9-17)27(2)33(30)31/h3-14H,1-2H3,(H,28,29)(H,30,31)(H,23,24,25)
InChIKeyDLIBUDGVDCCNQJ-UHFFFAOYSA-N
XLogP4.19
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,8-bis(4-methylsulfonylphenyl)quinazolin-2-amine
CID 175553544
2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol
CID 138463296
N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 169275307
2-[4-[[8-[3-(methylamino)phenyl]quinazolin-2-yl]amino]phenoxy]ethanol;prop-2-enal
CID 144797231
4-[[8-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67102419
4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
CID 67103476
2-[3-(4-acetylpiperazin-1-yl)anilino]-8-[4-[cyanomethyl(sulfinato)amino]phenyl]quinazoline
CID 175199458
3,5-difluoro-4-[2-(4-methylanilino)quinazolin-8-yl]benzaldehyde
CID 139376441
4-[[8-(1H-pyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67102048
N-[4-[(8-methylquinazolin-2-yl)amino]phenyl]acetamide
CID 59615252
4-[(8-methylquinazolin-2-yl)amino]benzoic acid
CID 150737082
N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 138463042

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline?
The IUPAC name of 2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline (CID 175196266) is 2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline.
What is the SMILES notation for 2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline?
The canonical SMILES for 2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline is CN(c1ccc(Nc2ncc3cccc(-c4ccc(N(C)S(=O)O)cc4)c3n2)cc1)S(=O)O.
What is the InChIKey of 2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline?
The InChIKey is DLIBUDGVDCCNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c1-26(32(28)29)18-10-6-15(7-11-18)20-5-3-4-16-14-23-22(25-21(16)20)24-17-8-12-19(13-9-17)27(2)33(30)31/h3-14H,1-2H3,(H,28,29)(H,30,31)(H,23,24,25).
What are the key properties of 2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline?
2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline has a molecular weight of 483.58 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl(sulfino)amino]anilino]-8-[4-[methyl(sulfino)amino]phenyl]quinazoline is sourced from PubChem (CID 175196266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).