7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

C23H27N3O5S — CID 153283548

IUPAC7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(S(C)(=O)=O)c3)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C23H27N3O5S/c1-14(16-6-5-7-18(10-16)32(4,27)28)24-23-19-11-22(31-17-8-9-30-13-17)21(29-3)12-20(19)25-15(2)26-23/h5-7,10-12,14,17H,8-9,13H2,1-4H3,(H,24,25,26)/t14-,17+/m1/s1
InChIKeyGRRFTJKZNQOIJB-PBHICJAKSA-N
MW457.55 g/mol
LogP3.69
Rot. Bonds7

About 7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (PubChem CID 153283548) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.

Molecular Properties

Compound Name7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
PubChem CID153283548
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(S(C)(=O)=O)c3)c2cc1O[C@H]1CCOC1
InChIInChI=1S/C23H27N3O5S/c1-14(16-6-5-7-18(10-16)32(4,27)28)24-23-19-11-22(31-17-8-9-30-13-17)21(29-3)12-20(19)25-15(2)26-23/h5-7,10-12,14,17H,8-9,13H2,1-4H3,(H,24,25,26)/t14-,17+/m1/s1
InChIKeyGRRFTJKZNQOIJB-PBHICJAKSA-N
XLogP3.69
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The IUPAC name of 7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (CID 153283548) is 7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.
What is the SMILES notation for 7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The canonical SMILES for 7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cccc(S(C)(=O)=O)c3)c2cc1O[C@H]1CCOC1.
What is the InChIKey of 7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The InChIKey is GRRFTJKZNQOIJB-PBHICJAKSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-14(16-6-5-7-18(10-16)32(4,27)28)24-23-19-11-22(31-17-8-9-30-13-17)21(29-3)12-20(19)25-15(2)26-23/h5-7,10-12,14,17H,8-9,13H2,1-4H3,(H,24,25,26)/t14-,17+/m1/s1.
What are the key properties of 7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine has a molecular weight of 457.55 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is sourced from PubChem (CID 153283548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).