8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine

C30H32N4O4S — CID 122648813

IUPAC8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OC(C)C4)nc12
InChIInChI=1S/C30H32N4O4S/c1-18-15-25-22(19-11-13-31-14-12-19)9-10-26(29(25)38-18)33-30-32-17-20-5-4-6-24(28(20)34-30)23-8-7-21(39(3,35)36)16-27(23)37-2/h4-10,16-19,31H,11-15H2,1-3H3,(H,32,33,34)
InChIKeyKDAQKRTWCGHVSD-UHFFFAOYSA-N
MW544.68 g/mol
LogP5.24
Rot. Bonds6

About 8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine

8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine (PubChem CID 122648813) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine.

Molecular Properties

Compound Name8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
PubChem CID122648813
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OC(C)C4)nc12
InChIInChI=1S/C30H32N4O4S/c1-18-15-25-22(19-11-13-31-14-12-19)9-10-26(29(25)38-18)33-30-32-17-20-5-4-6-24(28(20)34-30)23-8-7-21(39(3,35)36)16-27(23)37-2/h4-10,16-19,31H,11-15H2,1-3H3,(H,32,33,34)
InChIKeyKDAQKRTWCGHVSD-UHFFFAOYSA-N
XLogP5.24
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The IUPAC name of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine (CID 122648813) is 8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine.
What is the SMILES notation for 8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The canonical SMILES for 8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine is COc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OC(C)C4)nc12.
What is the InChIKey of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The InChIKey is KDAQKRTWCGHVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-18-15-25-22(19-11-13-31-14-12-19)9-10-26(29(25)38-18)33-30-32-17-20-5-4-6-24(28(20)34-30)23-8-7-21(39(3,35)36)16-27(23)37-2/h4-10,16-19,31H,11-15H2,1-3H3,(H,32,33,34).
What are the key properties of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine has a molecular weight of 544.68 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxy-4-methylsulfonylphenyl)-N-(2-methyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine is sourced from PubChem (CID 122648813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).