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

C23H28N6OS — CID 166633627

IUPAC3-[[6-methyl-2-[[2-(2-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(NCC(C)C)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C23H28N6OS/c1-14(2)13-25-23-28-19-8-6-16(12-20(19)31-23)26-22-27-18-7-5-15(3)11-17(18)21(29-22)24-9-4-10-30/h5-8,11-12,14,30H,4,9-10,13H2,1-3H3,(H,25,28)(H2,24,26,27,29)
InChIKeyAAQPNYGVRDQNQJ-UHFFFAOYSA-N
MW436.59 g/mol
LogP5.15
Rot. Bonds9

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

3-[[6-methyl-2-[[2-(2-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol (PubChem CID 166633627) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is 3-[[6-methyl-2-[[2-(2-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-methyl-2-[[2-(2-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol
PubChem CID166633627
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name3-[[6-methyl-2-[[2-(2-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(NCC(C)C)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C23H28N6OS/c1-14(2)13-25-23-28-19-8-6-16(12-20(19)31-23)26-22-27-18-7-5-15(3)11-17(18)21(29-22)24-9-4-10-30/h5-8,11-12,14,30H,4,9-10,13H2,1-3H3,(H,25,28)(H2,24,26,27,29)
InChIKeyAAQPNYGVRDQNQJ-UHFFFAOYSA-N
XLogP5.15
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 3-[[6-methyl-2-[[2-(2-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[6-methyl-2-[[2-(2-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol (CID 166633627) is 3-[[6-methyl-2-[[2-(2-methylpropylamino)-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-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-methyl-2-[[2-(2-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol is Cc1ccc2nc(Nc3ccc4nc(NCC(C)C)sc4c3)nc(NCCCO)c2c1.
What is the InChIKey of 3-[[6-methyl-2-[[2-(2-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol?
The InChIKey is AAQPNYGVRDQNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-14(2)13-25-23-28-19-8-6-16(12-20(19)31-23)26-22-27-18-7-5-15(3)11-17(18)21(29-22)24-9-4-10-30/h5-8,11-12,14,30H,4,9-10,13H2,1-3H3,(H,25,28)(H2,24,26,27,29).
What are the key properties of 3-[[6-methyl-2-[[2-(2-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol?
3-[[6-methyl-2-[[2-(2-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol has a molecular weight of 436.59 g/mol, XLogP of 5.15, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-[[2-(2-methylpropylamino)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 166633627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).