2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol

C25H27N5O2S — CID 163290720

IUPAC2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cnc(C(C)(C)O)s4)cc3n1)CN(C)CC2
InChIInChI=1S/C25H27N5O2S/c1-25(2,31)23-26-13-22(33-23)16-5-6-17-12-27-24(28-19(17)9-16)29-20-10-18-14-30(3)8-7-15(18)11-21(20)32-4/h5-6,9-13,31H,7-8,14H2,1-4H3,(H,27,28,29)
InChIKeyJRUQNCGLIUSQOF-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.72
Rot. Bonds5

About 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol

2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 163290720) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol
PubChem CID163290720
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cnc(C(C)(C)O)s4)cc3n1)CN(C)CC2
InChIInChI=1S/C25H27N5O2S/c1-25(2,31)23-26-13-22(33-23)16-5-6-17-12-27-24(28-19(17)9-16)29-20-10-18-14-30(3)8-7-15(18)11-21(20)32-4/h5-6,9-13,31H,7-8,14H2,1-4H3,(H,27,28,29)
InChIKeyJRUQNCGLIUSQOF-UHFFFAOYSA-N
XLogP4.72
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol (CID 163290720) is 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol is COc1cc2c(cc1Nc1ncc3ccc(-c4cnc(C(C)(C)O)s4)cc3n1)CN(C)CC2.
What is the InChIKey of 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol?
The InChIKey is JRUQNCGLIUSQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-25(2,31)23-26-13-22(33-23)16-5-6-17-12-27-24(28-19(17)9-16)29-20-10-18-14-30(3)8-7-15(18)11-21(20)32-4/h5-6,9-13,31H,7-8,14H2,1-4H3,(H,27,28,29).
What are the key properties of 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol?
2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 461.59 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1,3-thiazol-2-yl]propan-2-ol is sourced from PubChem (CID 163290720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).