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

C24H29N7OS — CID 166626295

IUPAC3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(N5CCN(C)CC5)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C24H29N7OS/c1-16-4-6-19-18(14-16)22(25-8-3-13-32)29-23(27-19)26-17-5-7-20-21(15-17)33-24(28-20)31-11-9-30(2)10-12-31/h4-7,14-15,32H,3,8-13H2,1-2H3,(H2,25,26,27,29)
InChIKeyVPLHXDIUIIOBFM-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.84
Rot. Bonds7

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

3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol (PubChem CID 166626295) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol
PubChem CID166626295
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC Name3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol
SMILESCc1ccc2nc(Nc3ccc4nc(N5CCN(C)CC5)sc4c3)nc(NCCCO)c2c1
InChIInChI=1S/C24H29N7OS/c1-16-4-6-19-18(14-16)22(25-8-3-13-32)29-23(27-19)26-17-5-7-20-21(15-17)33-24(28-20)31-11-9-30(2)10-12-31/h4-7,14-15,32H,3,8-13H2,1-2H3,(H2,25,26,27,29)
InChIKeyVPLHXDIUIIOBFM-UHFFFAOYSA-N
XLogP3.84
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.84
H-Bond Donors ≤ 53
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 3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol (CID 166626295) is 3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol is Cc1ccc2nc(Nc3ccc4nc(N5CCN(C)CC5)sc4c3)nc(NCCCO)c2c1.
What is the InChIKey of 3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol?
The InChIKey is VPLHXDIUIIOBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-16-4-6-19-18(14-16)22(25-8-3-13-32)29-23(27-19)26-17-5-7-20-21(15-17)33-24(28-20)31-11-9-30(2)10-12-31/h4-7,14-15,32H,3,8-13H2,1-2H3,(H2,25,26,27,29).
What are the key properties of 3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol?
3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol has a molecular weight of 463.61 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-[[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]amino]quinazolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 166626295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).