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

C29H30N4O4S — CID 122648754

IUPAC8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C29H30N4O4S/c1-36-26-16-20(38(2,34)35)6-7-22(26)23-5-3-4-19-17-31-29(33-27(19)23)32-25-9-8-21(18-10-13-30-14-11-18)24-12-15-37-28(24)25/h3-9,16-18,30H,10-15H2,1-2H3,(H,31,32,33)
InChIKeyGTVLHDASZOHFBY-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.85
Rot. Bonds6

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

8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine (PubChem CID 122648754) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine.

Molecular Properties

Compound Name8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
PubChem CID122648754
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C29H30N4O4S/c1-36-26-16-20(38(2,34)35)6-7-22(26)23-5-3-4-19-17-31-29(33-27(19)23)32-25-9-8-21(18-10-13-30-14-11-18)24-12-15-37-28(24)25/h3-9,16-18,30H,10-15H2,1-2H3,(H,31,32,33)
InChIKeyGTVLHDASZOHFBY-UHFFFAOYSA-N
XLogP4.85
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.85
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-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The IUPAC name of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine (CID 122648754) is 8-(2-methoxy-4-methylsulfonylphenyl)-N-(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-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The canonical SMILES for 8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine is COc1cc(S(C)(=O)=O)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4)c4c3OCC4)nc12.
What is the InChIKey of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
The InChIKey is GTVLHDASZOHFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-36-26-16-20(38(2,34)35)6-7-22(26)23-5-3-4-19-17-31-29(33-27(19)23)32-25-9-8-21(18-10-13-30-14-11-18)24-12-15-37-28(24)25/h3-9,16-18,30H,10-15H2,1-2H3,(H,31,32,33).
What are the key properties of 8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine?
8-(2-methoxy-4-methylsulfonylphenyl)-N-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine has a molecular weight of 530.65 g/mol, XLogP of 4.85, 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-(4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl)quinazolin-2-amine is sourced from PubChem (CID 122648754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).