4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide

C30H29N7OS — CID 169275296

IUPAC4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1cc(Nc2ncc3cccc(-c4ccc(C(=O)Nc5nccs5)cc4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C30H29N7OS/c1-20-18-24(10-11-26(20)37-15-13-36(2)14-16-37)33-29-32-19-23-4-3-5-25(27(23)34-29)21-6-8-22(9-7-21)28(38)35-30-31-12-17-39-30/h3-12,17-19H,13-16H2,1-2H3,(H,31,35,38)(H,32,33,34)
InChIKeyVDWLWWFWFBPWCM-UHFFFAOYSA-N
MW535.68 g/mol
LogP5.81
Rot. Bonds6

About 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide

4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 169275296) has the molecular formula C30H29N7OS and a molecular weight of 535.68 g/mol. Its IUPAC name is 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID169275296
Molecular FormulaC30H29N7OS
Molecular Weight535.68 g/mol
Exact Mass535.22
IUPAC Name4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1cc(Nc2ncc3cccc(-c4ccc(C(=O)Nc5nccs5)cc4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C30H29N7OS/c1-20-18-24(10-11-26(20)37-15-13-36(2)14-16-37)33-29-32-19-23-4-3-5-25(27(23)34-29)21-6-8-22(9-7-21)28(38)35-30-31-12-17-39-30/h3-12,17-19H,13-16H2,1-2H3,(H,31,35,38)(H,32,33,34)
InChIKeyVDWLWWFWFBPWCM-UHFFFAOYSA-N
XLogP5.81
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 169275307
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
4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
CID 145226202
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-phenylthiophene-2-carboxamide
CID 134016368
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen
CID 145226282
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-6-(2-methyl-6-propan-2-ylphenyl)pyrimido[5,4-c][2,6]naphthyridin-2-amine
CID 165389483
N-[5-[[8-[6-(difluoromethoxy)-3-pyridinyl]quinazolin-2-yl]amino]-2-methylphenyl]-1-methylpiperidine-4-carboxamide
CID 178178460
1-methyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 110485892

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide (CID 169275296) is 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide is Cc1cc(Nc2ncc3cccc(-c4ccc(C(=O)Nc5nccs5)cc4)c3n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is VDWLWWFWFBPWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7OS/c1-20-18-24(10-11-26(20)37-15-13-36(2)14-16-37)33-29-32-19-23-4-3-5-25(27(23)34-29)21-6-8-22(9-7-21)28(38)35-30-31-12-17-39-30/h3-12,17-19H,13-16H2,1-2H3,(H,31,35,38)(H,32,33,34).
What are the key properties of 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide?
4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 535.68 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 169275296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).