N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

C30H31N7O2S — CID 23632220

IUPACN-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCC(c1nc(NCc2ccccc2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C30H31N7O2S/c1-23(29-33-28-11-6-5-10-27(28)30(34-29)31-22-24-8-3-2-4-9-24)35-18-20-36(21-19-35)40(38,39)26-14-12-25(13-15-26)37-17-7-16-32-37/h2-17,23H,18-22H2,1H3,(H,31,33,34)
InChIKeyDREFSNCAKUGLKN-UHFFFAOYSA-N
MW553.69 g/mol
LogP4.50
Rot. Bonds8

About N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 23632220) has the molecular formula C30H31N7O2S and a molecular weight of 553.69 g/mol. Its IUPAC name is N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
PubChem CID23632220
Molecular FormulaC30H31N7O2S
Molecular Weight553.69 g/mol
Exact Mass553.23
IUPAC NameN-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCC(c1nc(NCc2ccccc2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1
InChIInChI=1S/C30H31N7O2S/c1-23(29-33-28-11-6-5-10-27(28)30(34-29)31-22-24-8-3-2-4-9-24)35-18-20-36(21-19-35)40(38,39)26-14-12-25(13-15-26)37-17-7-16-32-37/h2-17,23H,18-22H2,1H3,(H,31,33,34)
InChIKeyDREFSNCAKUGLKN-UHFFFAOYSA-N
XLogP4.50
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-2-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046695
N-benzyl-2-[(1S)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046694
N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632192
N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632164
N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046882
N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632258
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-methylquinazolin-4-amine
CID 59993152
N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046744
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 23632205
2-[1-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 23632260
2-[(1R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 92753550
2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(2,6-dimethylphenyl)quinazolin-4-amine
CID 98046839

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The IUPAC name of N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (CID 23632220) is N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is CC(c1nc(NCc2ccccc2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(-n3cccn3)cc2)CC1.
What is the InChIKey of N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The InChIKey is DREFSNCAKUGLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2S/c1-23(29-33-28-11-6-5-10-27(28)30(34-29)31-22-24-8-3-2-4-9-24)35-18-20-36(21-19-35)40(38,39)26-14-12-25(13-15-26)37-17-7-16-32-37/h2-17,23H,18-22H2,1H3,(H,31,33,34).
What are the key properties of N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 553.69 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 23632220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).