N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine

C23H25ClN6OS — CID 11259921

IUPACN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine
SMILESCC(COc1cccc2ncnc(Nc3ccc(Sc4nccn4C)c(Cl)c3)c12)N(C)C
InChIInChI=1S/C23H25ClN6OS/c1-15(29(2)3)13-31-19-7-5-6-18-21(19)22(27-14-26-18)28-16-8-9-20(17(24)12-16)32-23-25-10-11-30(23)4/h5-12,14-15H,13H2,1-4H3,(H,26,27,28)
InChIKeyXRPWUPLMKFTPKE-UHFFFAOYSA-N
MW469.01 g/mol
LogP5.24
Rot. Bonds8

About N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine

N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine (PubChem CID 11259921) has the molecular formula C23H25ClN6OS and a molecular weight of 469.01 g/mol. Its IUPAC name is N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine
PubChem CID11259921
Molecular FormulaC23H25ClN6OS
Molecular Weight469.01 g/mol
Exact Mass468.15
IUPAC NameN-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine
SMILESCC(COc1cccc2ncnc(Nc3ccc(Sc4nccn4C)c(Cl)c3)c12)N(C)C
InChIInChI=1S/C23H25ClN6OS/c1-15(29(2)3)13-31-19-7-5-6-18-21(19)22(27-14-26-18)28-16-8-9-20(17(24)12-16)32-23-25-10-11-30(23)4/h5-12,14-15H,13H2,1-4H3,(H,26,27,28)
InChIKeyXRPWUPLMKFTPKE-UHFFFAOYSA-N
XLogP5.24
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.01
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2R)-2-aminopropoxy]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazolin-4-amine
CID 69058267
N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68949792
N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxyacetamide
CID 11294859
N-[1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-hydroxypropanamide
CID 90976975
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2R)-1-(methylamino)propan-2-yl]oxyquinazolin-4-amine
CID 69055531
N-[(2S)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropan-2-yl]-2-methoxypropanamide
CID 90958915
(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal
CID 87855567
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine
CID 11179336
(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanamide
CID 11568615
methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
CID 86615532
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[2-methoxyethyl(methyl)amino]propan-2-yl]oxyquinazolin-4-amine
CID 57433318
8-N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-2-N-(3,5-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrazine-2,8-diamine
CID 66584182

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine (CID 11259921) is N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine is CC(COc1cccc2ncnc(Nc3ccc(Sc4nccn4C)c(Cl)c3)c12)N(C)C.
What is the InChIKey of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine?
The InChIKey is XRPWUPLMKFTPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6OS/c1-15(29(2)3)13-31-19-7-5-6-18-21(19)22(27-14-26-18)28-16-8-9-20(17(24)12-16)32-23-25-10-11-30(23)4/h5-12,14-15H,13H2,1-4H3,(H,26,27,28).
What are the key properties of N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine?
N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine has a molecular weight of 469.01 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]-5-[2-(dimethylamino)propoxy]quinazolin-4-amine is sourced from PubChem (CID 11259921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).