7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine

C22H25FN4O3S — CID 90140714

IUPAC7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC3(C)CCOC3)c12
InChIInChI=1S/C22H25FN4O3S/c1-14-9-16(27-31(3,4)28)11-18-20(14)21(25-13-24-18)26-17-6-5-15(23)10-19(17)30-22(2)7-8-29-12-22/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,24,25,26)
InChIKeyGXOPFNPWCKXCMA-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.74
Rot. Bonds5

About 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine

7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine (PubChem CID 90140714) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine.

Molecular Properties

Compound Name7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine
PubChem CID90140714
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC3(C)CCOC3)c12
InChIInChI=1S/C22H25FN4O3S/c1-14-9-16(27-31(3,4)28)11-18-20(14)21(25-13-24-18)26-17-6-5-15(23)10-19(17)30-22(2)7-8-29-12-22/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,24,25,26)
InChIKeyGXOPFNPWCKXCMA-UHFFFAOYSA-N
XLogP4.74
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine?
The IUPAC name of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine (CID 90140714) is 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine.
What is the SMILES notation for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine?
The canonical SMILES for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine is Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OC3(C)CCOC3)c12.
What is the InChIKey of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine?
The InChIKey is GXOPFNPWCKXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-14-9-16(27-31(3,4)28)11-18-20(14)21(25-13-24-18)26-17-6-5-15(23)10-19(17)30-22(2)7-8-29-12-22/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,24,25,26).
What are the key properties of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine?
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine has a molecular weight of 444.53 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-(3-methyloxolan-3-yl)oxyphenyl]-5-methylquinazolin-4-amine is sourced from PubChem (CID 90140714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).