3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol

C25H31N7O2S — CID 166628956

IUPAC3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(NCCN5CCOCC5)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C25H31N7O2S/c1-17-3-5-20-19(15-17)23(26-7-2-12-33)31-24(29-20)28-18-4-6-21-22(16-18)35-25(30-21)27-8-9-32-10-13-34-14-11-32/h3-6,15-16,33H,2,7-14H2,1H3,(H,27,30)(H2,26,28,29,31)
InChIKeyQGTKGNHMPADEDJ-UHFFFAOYSA-N
MW493.64 g/mol
LogP3.83
Rot. Bonds10

About 3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol

3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol (PubChem CID 166628956) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is 3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol
PubChem CID166628956
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC Name3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(NCCN5CCOCC5)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C25H31N7O2S/c1-17-3-5-20-19(15-17)23(26-7-2-12-33)31-24(29-20)28-18-4-6-21-22(16-18)35-25(30-21)27-8-9-32-10-13-34-14-11-32/h3-6,15-16,33H,2,7-14H2,1H3,(H,27,30)(H2,26,28,29,31)
InChIKeyQGTKGNHMPADEDJ-UHFFFAOYSA-N
XLogP3.83
TPSA107.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(Morpholin-4-Yl)ethyl]-6-(8-Phenyl-1h-Imidazo[4,5-C][1,7]naphthyridin-1-Yl)-1,3-Benzothiazol-2-Amine
CID 121493969
3-[[6-Methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol
CID 166626295
1-[[6-[[4-(3-Hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol
CID 166629021
3-[[6-Methyl-2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol
CID 166631340
r(CCUG)exp ligand 63
CID 166631951
3-[[6-Methyl-2-[[2-(2-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol
CID 166633627
3-[[2-[[2-[(1-Benzylpiperidin-4-yl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol
CID 166634708
N-(1-morpholin-4-ylpropan-2-yl)-6-(8-phenylimidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
CID 134140620
4-[2-[[6-[[4-(3-Hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]ethyl]benzenesulfonamide
CID 166631346
3-[[2-[[2-[Bis(2-hydroxyethyl)amino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol
CID 166632838
3-[[2-[(2-Methyl-1,3-benzothiazol-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol
CID 166633767
3-[[2-[[2-[2-(Dimethylamino)ethylamino]-1,3-benzothiazol-6-yl]amino]-6-methylquinazolin-4-yl]amino]propan-1-ol
CID 166635073

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol (CID 166628956) is 3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol is Cc1ccc2nc(Nc3ccc4nc(NCCN5CCOCC5)sc4c3)nc(NCCCO)c2c1.
What is the InChIKey of 3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol?
The InChIKey is QGTKGNHMPADEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-17-3-5-20-19(15-17)23(26-7-2-12-33)31-24(29-20)28-18-4-6-21-22(16-18)35-25(30-21)27-8-9-32-10-13-34-14-11-32/h3-6,15-16,33H,2,7-14H2,1H3,(H,27,30)(H2,26,28,29,31).
What are the key properties of 3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol?
3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol has a molecular weight of 493.64 g/mol, XLogP of 3.83, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-[[2-(2-morpholin-4-ylethylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 166628956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).