1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone

C23H26FN5O3S — CID 144854822

IUPAC1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2cc(F)ccc2Nc2ncnc3cc(N=S(C)(C)=O)cc(C)c23)C1
InChIInChI=1S/C23H26FN5O3S/c1-14-9-17(28-33(3,4)31)11-20-22(14)23(26-13-25-20)27-19-6-5-16(24)10-21(19)32-18-7-8-29(12-18)15(2)30/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,25,26,27)
InChIKeyVRKBKVBXJBRQRV-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.18
Rot. Bonds5

About 1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone

1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone (PubChem CID 144854822) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone
PubChem CID144854822
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Name1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2cc(F)ccc2Nc2ncnc3cc(N=S(C)(C)=O)cc(C)c23)C1
InChIInChI=1S/C23H26FN5O3S/c1-14-9-17(28-33(3,4)31)11-20-22(14)23(26-13-25-20)27-19-6-5-16(24)10-21(19)32-18-7-8-29(12-18)15(2)30/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,25,26,27)
InChIKeyVRKBKVBXJBRQRV-UHFFFAOYSA-N
XLogP4.18
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-4-fluorophenyl]-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140676
N-(2-cyclopropyloxy-4-fluorophenyl)-7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-amine
CID 90140563
tert-butyl (3R)-3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]piperidine-1-carboxylate
CID 90140630
4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]cyclohexan-1-ol
CID 90140625
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-(4-fluoro-2-methoxyphenyl)-5-methylquinazolin-4-amine
CID 129262382
(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol
CID 118145786
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane
CID 158893420
2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-ethylacetamide
CID 144764726
3-[[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]methyl]cyclopentan-1-one
CID 162060207
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[4-(2-methoxyethoxy)oxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
CID 144854910
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methoxyquinazolin-4-amine
CID 90140639
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[[(3R,6S)-6-methoxy-3,6-dihydro-2H-pyran-3-yl]oxy]phenyl]-5-methylquinazolin-4-amine
CID 118145753

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone (CID 144854822) is 1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(Oc2cc(F)ccc2Nc2ncnc3cc(N=S(C)(C)=O)cc(C)c23)C1.
What is the InChIKey of 1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone?
The InChIKey is VRKBKVBXJBRQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-14-9-17(28-33(3,4)31)11-20-22(14)23(26-13-25-20)27-19-6-5-16(24)10-21(19)32-18-7-8-29(12-18)15(2)30/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,25,26,27).
What are the key properties of 1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone?
1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone has a molecular weight of 471.56 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 144854822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).