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

C22H25FN4O4S — CID 118145650

IUPAC7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
SMILESCO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12
InChIInChI=1S/C22H25FN4O4S/c1-13-7-15(27-32(3,4)28)9-17-21(13)22(25-12-24-17)26-16-6-5-14(23)8-18(16)31-20-11-30-10-19(20)29-2/h5-9,12,19-20H,10-11H2,1-4H3,(H,24,25,26)/t19-,20+/m1/s1
InChIKeyOPCZBBDJOVZICW-UXHICEINSA-N
MW460.53 g/mol
LogP3.97
Rot. Bonds6

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

7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine (PubChem CID 118145650) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine.

Molecular Properties

Compound Name7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
PubChem CID118145650
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Name7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine
SMILESCO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12
InChIInChI=1S/C22H25FN4O4S/c1-13-7-15(27-32(3,4)28)9-17-21(13)22(25-12-24-17)26-16-6-5-14(23)8-18(16)31-20-11-30-10-19(20)29-2/h5-9,12,19-20H,10-11H2,1-4H3,(H,24,25,26)/t19-,20+/m1/s1
InChIKeyOPCZBBDJOVZICW-UXHICEINSA-N
XLogP3.97
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine?
The IUPAC name of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine (CID 118145650) is 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine.
What is the SMILES notation for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine?
The canonical SMILES for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine is CO[C@@H]1COC[C@@H]1Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(C)c12.
What is the InChIKey of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine?
The InChIKey is OPCZBBDJOVZICW-UXHICEINSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-13-7-15(27-32(3,4)28)9-17-21(13)22(25-12-24-17)26-16-6-5-14(23)8-18(16)31-20-11-30-10-19(20)29-2/h5-9,12,19-20H,10-11H2,1-4H3,(H,24,25,26)/t19-,20+/m1/s1.
What are the key properties of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine?
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine has a molecular weight of 460.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3S,4R)-4-methoxyoxolan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine is sourced from PubChem (CID 118145650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).