2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol

C27H32N4O3S — CID 135336400

IUPAC2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN(C)CCO)s3)c2cc1OC
InChIInChI=1S/C27H32N4O3S/c1-17(28-27-21-14-23(33-4)24(34-5)15-22(21)29-18(2)30-27)25-10-11-26(35-25)20-9-7-6-8-19(20)16-31(3)12-13-32/h6-11,14-15,17,32H,12-13,16H2,1-5H3,(H,28,29,30)
InChIKeyKUXYFCYXAKPCSI-UHFFFAOYSA-N
MW492.65 g/mol
LogP5.28
Rot. Bonds10

About 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol

2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol (PubChem CID 135336400) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol
PubChem CID135336400
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol
SMILESCOc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN(C)CCO)s3)c2cc1OC
InChIInChI=1S/C27H32N4O3S/c1-17(28-27-21-14-23(33-4)24(34-5)15-22(21)29-18(2)30-27)25-10-11-26(35-25)20-9-7-6-8-19(20)16-31(3)12-13-32/h6-11,14-15,17,32H,12-13,16H2,1-5H3,(H,28,29,30)
InChIKeyKUXYFCYXAKPCSI-UHFFFAOYSA-N
XLogP5.28
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol (CID 135336400) is 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol is COc1cc2nc(C)nc(NC(C)c3ccc(-c4ccccc4CN(C)CCO)s3)c2cc1OC.
What is the InChIKey of 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol?
The InChIKey is KUXYFCYXAKPCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-17(28-27-21-14-23(33-4)24(34-5)15-22(21)29-18(2)30-27)25-10-11-26(35-25)20-9-7-6-8-19(20)16-31(3)12-13-32/h6-11,14-15,17,32H,12-13,16H2,1-5H3,(H,28,29,30).
What are the key properties of 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol?
2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol has a molecular weight of 492.65 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methyl-methylamino]ethanol is sourced from PubChem (CID 135336400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).