7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine

C25H28N4O4S — CID 167545032

IUPAC7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C4=CCN=C4)c3)c2cc1OCCS(C)(=O)=O
InChIInChI=1S/C25H28N4O4S/c1-16(18-6-5-7-19(12-18)20-8-9-26-15-20)27-25-21-13-24(33-10-11-34(4,30)31)23(32-3)14-22(21)28-17(2)29-25/h5-8,12-16H,9-11H2,1-4H3,(H,27,28,29)/t16-/m1/s1
InChIKeyBRIGBRDWTAQQAC-MRXNPFEDSA-N
MW480.59 g/mol
LogP4.01
Rot. Bonds9

About 7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine

7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 167545032) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine
PubChem CID167545032
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C4=CCN=C4)c3)c2cc1OCCS(C)(=O)=O
InChIInChI=1S/C25H28N4O4S/c1-16(18-6-5-7-19(12-18)20-8-9-26-15-20)27-25-21-13-24(33-10-11-34(4,30)31)23(32-3)14-22(21)28-17(2)29-25/h5-8,12-16H,9-11H2,1-4H3,(H,27,28,29)/t16-/m1/s1
InChIKeyBRIGBRDWTAQQAC-MRXNPFEDSA-N
XLogP4.01
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6,7-dimethoxy-2-methyl-N-[1-[3-(4-methylsulfonylphenyl)phenyl]ethyl]quinazolin-4-amine
CID 135336379
6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine
CID 135336591
[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol
CID 146197308
6,7-dimethoxy-2-methyl-N-[(1S)-1-[5-[4-(2-methylsulfonylethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
CID 167649576
N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336581
N-[2-[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxyethyl]-N-methylmethanesulfonamide
CID 170145963
N-[(1R)-1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 171051525
7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide
CID 166536441
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-7-(2-methoxyethoxy)-2-methylquinazolin-4-amine
CID 175443386
N-[1-(4-bromophenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336419
6,7-dimethoxy-2-methyl-N-[(1S)-1-(5-phenylthiophen-2-yl)ethyl]quinazolin-4-amine
CID 164824073
N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 174181337

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine (CID 167545032) is 7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C4=CCN=C4)c3)c2cc1OCCS(C)(=O)=O.
What is the InChIKey of 7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine?
The InChIKey is BRIGBRDWTAQQAC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-16(18-6-5-7-19(12-18)20-8-9-26-15-20)27-25-21-13-24(33-10-11-34(4,30)31)23(32-3)14-22(21)28-17(2)29-25/h5-8,12-16H,9-11H2,1-4H3,(H,27,28,29)/t16-/m1/s1.
What are the key properties of 7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine?
7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 480.59 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 167545032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).