1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol

C23H28N6O2S — CID 166629021

IUPAC1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol
SMILESCc1ccc2nc(Nc3ccc4nc(NCC(C)(C)O)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C23H28N6O2S/c1-14-5-7-17-16(11-14)20(24-9-4-10-30)29-21(27-17)26-15-6-8-18-19(12-15)32-22(28-18)25-13-23(2,3)31/h5-8,11-12,30-31H,4,9-10,13H2,1-3H3,(H,25,28)(H2,24,26,27,29)
InChIKeyQFOFMBBCHWJSKO-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.27
Rot. Bonds9

About 1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol

1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol (PubChem CID 166629021) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol
PubChem CID166629021
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol
SMILESCc1ccc2nc(Nc3ccc4nc(NCC(C)(C)O)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C23H28N6O2S/c1-14-5-7-17-16(11-14)20(24-9-4-10-30)29-21(27-17)26-15-6-8-18-19(12-15)32-22(28-18)25-13-23(2,3)31/h5-8,11-12,30-31H,4,9-10,13H2,1-3H3,(H,25,28)(H2,24,26,27,29)
InChIKeyQFOFMBBCHWJSKO-UHFFFAOYSA-N
XLogP4.27
TPSA115.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol (CID 166629021) is 1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol is Cc1ccc2nc(Nc3ccc4nc(NCC(C)(C)O)sc4c3)nc(NCCCO)c2c1.
What is the InChIKey of 1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol?
The InChIKey is QFOFMBBCHWJSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-14-5-7-17-16(11-14)20(24-9-4-10-30)29-21(27-17)26-15-6-8-18-19(12-15)32-22(28-18)25-13-23(2,3)31/h5-8,11-12,30-31H,4,9-10,13H2,1-3H3,(H,25,28)(H2,24,26,27,29).
What are the key properties of 1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol?
1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol has a molecular weight of 452.58 g/mol, XLogP of 4.27, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[[4-(3-hydroxypropylamino)-6-methylquinazolin-2-yl]amino]-1,3-benzothiazol-2-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 166629021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).