1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone

C23H28N6O4S — CID 118145755

IUPAC1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1CN(C(C)=O)C[C@H]1Oc1ncccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12
InChIInChI=1S/C23H28N6O4S/c1-14-9-16(28-34(4,5)31)10-18-21(14)22(26-13-25-18)27-17-7-6-8-24-23(17)33-20-12-29(15(2)30)11-19(20)32-3/h6-10,13,19-20H,11-12H2,1-5H3,(H,25,26,27)/t19-,20-/m1/s1
InChIKeyOHGXVZOJVJUWTL-WOJBJXKFSA-N
MW484.58 g/mol
LogP3.06
Rot. Bonds6

About 1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone

1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone (PubChem CID 118145755) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone
PubChem CID118145755
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone
SMILESCO[C@@H]1CN(C(C)=O)C[C@H]1Oc1ncccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12
InChIInChI=1S/C23H28N6O4S/c1-14-9-16(28-34(4,5)31)10-18-21(14)22(26-13-25-18)27-17-7-6-8-24-23(17)33-20-12-29(15(2)30)11-19(20)32-3/h6-10,13,19-20H,11-12H2,1-5H3,(H,25,26,27)/t19-,20-/m1/s1
InChIKeyOHGXVZOJVJUWTL-WOJBJXKFSA-N
XLogP3.06
TPSA118.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone (CID 118145755) is 1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone is CO[C@@H]1CN(C(C)=O)C[C@H]1Oc1ncccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12.
What is the InChIKey of 1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone?
The InChIKey is OHGXVZOJVJUWTL-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-14-9-16(28-34(4,5)31)10-18-21(14)22(26-13-25-18)27-17-7-6-8-24-23(17)33-20-12-29(15(2)30)11-19(20)32-3/h6-10,13,19-20H,11-12H2,1-5H3,(H,25,26,27)/t19-,20-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone?
1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone has a molecular weight of 484.58 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]-4-methoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118145755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).