N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

C31H37N5O3S — CID 23632258

IUPACN-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCOc1ccccc1CNc1nc(C(C)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)nc2ccccc12
InChIInChI=1S/C31H37N5O3S/c1-22(2)24-13-15-26(16-14-24)40(37,38)36-19-17-35(18-20-36)23(3)30-33-28-11-7-6-10-27(28)31(34-30)32-21-25-9-5-8-12-29(25)39-4/h5-16,22-23H,17-21H2,1-4H3,(H,32,33,34)
InChIKeyIYDYHWQHUGCGSY-UHFFFAOYSA-N
MW559.74 g/mol
LogP5.44
Rot. Bonds9

About N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine

N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (PubChem CID 23632258) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
PubChem CID23632258
Molecular FormulaC31H37N5O3S
Molecular Weight559.74 g/mol
Exact Mass559.26
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
SMILESCOc1ccccc1CNc1nc(C(C)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)nc2ccccc12
InChIInChI=1S/C31H37N5O3S/c1-22(2)24-13-15-26(16-14-24)40(37,38)36-19-17-35(18-20-36)23(3)30-33-28-11-7-6-10-27(28)31(34-30)32-21-25-9-5-8-12-29(25)39-4/h5-16,22-23H,17-21H2,1-4H3,(H,32,33,34)
InChIKeyIYDYHWQHUGCGSY-UHFFFAOYSA-N
XLogP5.44
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.74
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(1R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046695
N-benzyl-2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632192
N-cyclohexyl-2-[(1R)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 92753646
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
N-(2-phenylethyl)-2-[(1R)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 98046882
2-[1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-methylquinazolin-4-amine
CID 59993152
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632137
N-benzyl-2-[1-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine
CID 23632220
2-[(1S)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-N-(4-methylphenyl)quinazolin-4-amine
CID 92753551

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine (CID 23632258) is N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is COc1ccccc1CNc1nc(C(C)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)nc2ccccc12.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
The InChIKey is IYDYHWQHUGCGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-22(2)24-13-15-26(16-14-24)40(37,38)36-19-17-35(18-20-36)23(3)30-33-28-11-7-6-10-27(28)31(34-30)32-21-25-9-5-8-12-29(25)39-4/h5-16,22-23H,17-21H2,1-4H3,(H,32,33,34).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine?
N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine has a molecular weight of 559.74 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-[1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 23632258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).