2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride

C30H36ClN5O4S — CID 11204165

IUPAC2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride
SMILESCOc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)CC3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C30H35N5O4S.ClH/c1-30(2,3)22-10-6-20(7-11-22)21-8-12-23(13-9-21)40(36,37)35-16-14-34(15-17-35)29-32-25-19-27(39-5)26(38-4)18-24(25)28(31)33-29;/h6-13,18-19H,14-17H2,1-5H3,(H2,31,32,33);1H
InChIKeyYAOFAXJSRQNXMF-UHFFFAOYSA-N
MW598.17 g/mol
LogP5.13
Rot. Bonds6

About 2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride

2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride (PubChem CID 11204165) has the molecular formula C30H36ClN5O4S and a molecular weight of 598.17 g/mol. Its IUPAC name is 2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride
PubChem CID11204165
Molecular FormulaC30H36ClN5O4S
Molecular Weight598.17 g/mol
Exact Mass597.22
IUPAC Name2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride
SMILESCOc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)CC3)nc(N)c2cc1OC.Cl
InChIInChI=1S/C30H35N5O4S.ClH/c1-30(2,3)22-10-6-20(7-11-22)21-8-12-23(13-9-21)40(36,37)35-16-14-34(15-17-35)29-32-25-19-27(39-5)26(38-4)18-24(25)28(31)33-29;/h6-13,18-19H,14-17H2,1-5H3,(H2,31,32,33);1H
InChIKeyYAOFAXJSRQNXMF-UHFFFAOYSA-N
XLogP5.13
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.17
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6,7-dimethoxy-2-[4-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 11433541
3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonylbenzoic acid
CID 11351948
6,7-dimethoxy-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 11375674
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
6,7-dimethoxy-2-[4-[[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]methyl]piperidin-1-yl]quinazolin-4-amine
CID 44532843
2-N-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]-6,7-dimethoxyquinazoline-2,4-diamine
CID 44532808
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
1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
CID 137398803

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride?
The IUPAC name of 2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride (CID 11204165) is 2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride.
What is the SMILES notation for 2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride?
The canonical SMILES for 2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride is COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)CC3)nc(N)c2cc1OC.Cl.
What is the InChIKey of 2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride?
The InChIKey is YAOFAXJSRQNXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S.ClH/c1-30(2,3)22-10-6-20(7-11-22)21-8-12-23(13-9-21)40(36,37)35-16-14-34(15-17-35)29-32-25-19-27(39-5)26(38-4)18-24(25)28(31)33-29;/h6-13,18-19H,14-17H2,1-5H3,(H2,31,32,33);1H.
What are the key properties of 2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride?
2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride has a molecular weight of 598.17 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-tert-butylphenyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride is sourced from PubChem (CID 11204165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).