N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

C33H41N5O5S — CID 23632137

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCCOc1ccc(CCNc2nc(C(C)N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)nc3ccccc23)cc1OCC
InChIInChI=1S/C33H41N5O5S/c1-5-42-30-16-11-25(23-31(30)43-6-2)17-18-34-33-28-9-7-8-10-29(28)35-32(36-33)24(3)37-19-21-38(22-20-37)44(39,40)27-14-12-26(41-4)13-15-27/h7-16,23-24H,5-6,17-22H2,1-4H3,(H,34,35,36)
InChIKeyZRPLGYBIXRCXHY-UHFFFAOYSA-N
MW619.79 g/mol
LogP5.16
Rot. Bonds13

About N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 23632137) has the molecular formula C33H41N5O5S and a molecular weight of 619.79 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
PubChem CID23632137
Molecular FormulaC33H41N5O5S
Molecular Weight619.79 g/mol
Exact Mass619.28
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCCOc1ccc(CCNc2nc(C(C)N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)nc3ccccc23)cc1OCC
InChIInChI=1S/C33H41N5O5S/c1-5-42-30-16-11-25(23-31(30)43-6-2)17-18-34-33-28-9-7-8-10-29(28)35-32(36-33)24(3)37-19-21-38(22-20-37)44(39,40)27-14-12-26(41-4)13-15-27/h7-16,23-24H,5-6,17-22H2,1-4H3,(H,34,35,36)
InChIKeyZRPLGYBIXRCXHY-UHFFFAOYSA-N
XLogP5.16
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine with MolForge

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632095
N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046882
2-[(1R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-phenylquinazolin-4-amine
CID 92753550
N-benzyl-2-[1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632164
2-[1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
CID 23632209
2-[(1S)-1-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(3-methoxyphenyl)quinazolin-4-amine
CID 98046788
2-[(1S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 92753551
N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632258
N-[(2-methoxyphenyl)methyl]-2-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046744
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-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046695

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (CID 23632137) is N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is CCOc1ccc(CCNc2nc(C(C)N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)nc3ccccc23)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The InChIKey is ZRPLGYBIXRCXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O5S/c1-5-42-30-16-11-25(23-31(30)43-6-2)17-18-34-33-28-9-7-8-10-29(28)35-32(36-33)24(3)37-19-21-38(22-20-37)44(39,40)27-14-12-26(41-4)13-15-27/h7-16,23-24H,5-6,17-22H2,1-4H3,(H,34,35,36).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 619.79 g/mol, XLogP of 5.16, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 23632137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).