6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride

C27H30ClN5O6S2 — CID 11433541

IUPAC6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
SMILESCOc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4)CC3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C27H29N5O6S2.ClH/c1-37-24-16-22-23(17-25(24)38-2)29-27(30-26(22)28)31-12-14-32(15-13-31)40(35,36)21-10-6-19(7-11-21)18-4-8-20(9-5-18)39(3,33)34;/h4-11,16-17H,12-15H2,1-3H3,(H2,28,29,30);1H
InChIKeyYRKRNXFZKNJLNS-UHFFFAOYSA-N
MW620.15 g/mol
LogP3.23
Rot. Bonds7

About 6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride

6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride (PubChem CID 11433541) has the molecular formula C27H30ClN5O6S2 and a molecular weight of 620.15 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
PubChem CID11433541
Molecular FormulaC27H30ClN5O6S2
Molecular Weight620.15 g/mol
Exact Mass619.13
IUPAC Name6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
SMILESCOc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4)CC3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C27H29N5O6S2.ClH/c1-37-24-16-22-23(17-25(24)38-2)29-27(30-26(22)28)31-12-14-32(15-13-31)40(35,36)21-10-6-19(7-11-21)18-4-8-20(9-5-18)39(3,33)34;/h4-11,16-17H,12-15H2,1-3H3,(H2,28,29,30);1H
InChIKeyYRKRNXFZKNJLNS-UHFFFAOYSA-N
XLogP3.23
TPSA145.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.15
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 11204165
6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 11375674
3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid
CID 11351948
6,7-dimethoxy-2-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 74250739
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-sulfinate
CID 163462958
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 3076908
CID 163462957
CID 163462957
2-(4-cyclopropylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 133299285
2-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 166201599
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione
CID 14231098
2-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 71683147
2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 3031652

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride?
The IUPAC name of 6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride (CID 11433541) is 6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride.
What is the SMILES notation for 6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride?
The canonical SMILES for 6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride is COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccc(S(C)(=O)=O)cc5)cc4)CC3)nc(N)c2cc1OC.Cl.
What is the InChIKey of 6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride?
The InChIKey is YRKRNXFZKNJLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6S2.ClH/c1-37-24-16-22-23(17-25(24)38-2)29-27(30-26(22)28)31-12-14-32(15-13-31)40(35,36)21-10-6-19(7-11-21)18-4-8-20(9-5-18)39(3,33)34;/h4-11,16-17H,12-15H2,1-3H3,(H2,28,29,30);1H.
What are the key properties of 6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride?
6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride has a molecular weight of 620.15 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 11433541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).