6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine

C21H25N5O4S — CID 11363627

IUPAC6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine
SMILESCOc1cc2nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C21H25N5O4S/c1-14-4-6-15(7-5-14)31(27,28)26-10-8-25(9-11-26)21-23-17-13-19(30-3)18(29-2)12-16(17)20(22)24-21/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24)
InChIKeyGXPSJGHGAVNKAB-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.05
Rot. Bonds5

About 6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine

6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine (PubChem CID 11363627) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine
PubChem CID11363627
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine
SMILESCOc1cc2nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C21H25N5O4S/c1-14-4-6-15(7-5-14)31(27,28)26-10-8-25(9-11-26)21-23-17-13-19(30-3)18(29-2)12-16(17)20(22)24-21/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24)
InChIKeyGXPSJGHGAVNKAB-UHFFFAOYSA-N
XLogP2.05
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine (CID 11363627) is 6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine is COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine?
The InChIKey is GXPSJGHGAVNKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-14-4-6-15(7-5-14)31(27,28)26-10-8-25(9-11-26)21-23-17-13-19(30-3)18(29-2)12-16(17)20(22)24-21/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24).
What are the key properties of 6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine?
6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine has a molecular weight of 443.53 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine is sourced from PubChem (CID 11363627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).