3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid

C21H23N5O6S — CID 11351948

IUPAC3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCOc1cc2nc(N3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C21H23N5O6S/c1-31-17-11-15-16(12-18(17)32-2)23-21(24-19(15)22)25-6-8-26(9-7-25)33(29,30)14-5-3-4-13(10-14)20(27)28/h3-5,10-12H,6-9H2,1-2H3,(H,27,28)(H2,22,23,24)
InChIKeyXFGQVWBVEAUURC-UHFFFAOYSA-N
MW473.51 g/mol
LogP1.44
Rot. Bonds6

About 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid

3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid (PubChem CID 11351948) has the molecular formula C21H23N5O6S and a molecular weight of 473.51 g/mol. Its IUPAC name is 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid
PubChem CID11351948
Molecular FormulaC21H23N5O6S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC Name3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid
SMILESCOc1cc2nc(N3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C21H23N5O6S/c1-31-17-11-15-16(12-18(17)32-2)23-21(24-19(15)22)25-6-8-26(9-7-25)33(29,30)14-5-3-4-13(10-14)20(27)28/h3-5,10-12H,6-9H2,1-2H3,(H,27,28)(H2,22,23,24)
InChIKeyXFGQVWBVEAUURC-UHFFFAOYSA-N
XLogP1.44
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 11375674
2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 11204165
6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 11433541
CID 163462957
CID 163462957
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 13100409
2-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]ethylcarbamic acid
CID 67137425
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-sulfinate
CID 163462958
1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
CID 137398803
2-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 71683147
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2R)-2-(3-methylphenyl)cyclopropyl]methanone
CID 54162661
2-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 166201599
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyclopentyl-6,7-dimethoxyquinazoline
CID 171989287

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid (CID 11351948) is 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid is COc1cc2nc(N3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid?
The InChIKey is XFGQVWBVEAUURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6S/c1-31-17-11-15-16(12-18(17)32-2)23-21(24-19(15)22)25-6-8-26(9-7-25)33(29,30)14-5-3-4-13(10-14)20(27)28/h3-5,10-12H,6-9H2,1-2H3,(H,27,28)(H2,22,23,24).
What are the key properties of 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid?
3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid has a molecular weight of 473.51 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 11351948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).