6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine

C25H26N4O4S — CID 135336591

IUPAC6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3cccc(-c4cncc(S(C)(=O)=O)c4)c3)c2cc1OC
InChIInChI=1S/C25H26N4O4S/c1-15(17-7-6-8-18(9-17)19-10-20(14-26-13-19)34(5,30)31)27-25-21-11-23(32-3)24(33-4)12-22(21)28-16(2)29-25/h6-15H,1-5H3,(H,27,28,29)
InChIKeyWEANCNMPHBCBRO-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.59
Rot. Bonds7

About 6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine

6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 135336591) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine
PubChem CID135336591
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NC(C)c3cccc(-c4cncc(S(C)(=O)=O)c4)c3)c2cc1OC
InChIInChI=1S/C25H26N4O4S/c1-15(17-7-6-8-18(9-17)19-10-20(14-26-13-19)34(5,30)31)27-25-21-11-23(32-3)24(33-4)12-22(21)28-16(2)29-25/h6-15H,1-5H3,(H,27,28,29)
InChIKeyWEANCNMPHBCBRO-UHFFFAOYSA-N
XLogP4.59
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.59
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-[(1S)-1-[5-(5-methylsulfonyl-3-pyridinyl)thiophen-2-yl]ethyl]quinazolin-4-amine
CID 164824047
7-methoxy-2-methyl-4-[[(1R)-1-[3-(1H-pyrazol-4-yl)phenyl]ethyl]amino]quinazolin-6-ol
CID 135336440
7-methoxy-2-methyl-6-(2-methylsulfonylethoxy)-N-[(1R)-1-[3-(2H-pyrrol-4-yl)phenyl]ethyl]quinazolin-4-amine
CID 167545032
[5-[3-[(1R)-1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]phenyl]thiophen-2-yl]methanol
CID 146197308
N-[(1R)-1-[3-[2-(aminomethyl)-4-fluorophenyl]phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336581
N-[1-(4-bromophenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336419
N-[(1R)-1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 171051525
2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
CID 169132994
6,7-dimethoxy-2-methyl-N-[(1S)-1-(5-phenylthiophen-2-yl)ethyl]quinazolin-4-amine
CID 164824073
6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine
CID 135336738
6,7-dimethoxy-2-methyl-N-[1-[5-(5-methyl-3-pyridinyl)thiophen-2-yl]ethyl]quinazolin-4-amine
CID 135336427

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine (CID 135336591) is 6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine is COc1cc2nc(C)nc(NC(C)c3cccc(-c4cncc(S(C)(=O)=O)c4)c3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine?
The InChIKey is WEANCNMPHBCBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-15(17-7-6-8-18(9-17)19-10-20(14-26-13-19)34(5,30)31)27-25-21-11-23(32-3)24(33-4)12-22(21)28-16(2)29-25/h6-15H,1-5H3,(H,27,28,29).
What are the key properties of 6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine?
6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 478.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methyl-N-[1-[3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 135336591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).