7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane

C24H31FN4O4S — CID 158893420

About 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane

7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane (PubChem CID 158893420) has the molecular formula C24H31FN4O4S and a molecular weight of 490.60 g/mol. Its IUPAC name is 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane.

Molecular Properties

• Compound Name: 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane
• PubChem CID: 158893420
• Molecular Formula: C24H31FN4O4S
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.21
• IUPAC Name: 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane
• SMILES: C.CO[C@@H]1CC[C@@H](Oc2cc(F)ccc2Nc2ncnc3cc(N=S(C)(C)=O)cc(C)c23)CO1
• InChI: InChI=1S/C23H27FN4O4S.CH4/c1-14-9-16(28-33(3,4)29)11-19-22(14)23(26-13-25-19)27-18-7-5-15(24)10-20(18)32-17-6-8-21(30-2)31-12-17;/h5,7,9-11,13,17,21H,6,8,12H2,1-4H3,(H,25,26,27);1H4/t17-,21+;/m1./s1
• InChIKey: JENJCUIHRJNLEL-JKSHRDEXSA-N
• XLogP: 5.35
• TPSA: 94.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane?

The IUPAC name of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane (CID 158893420) is 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane.

What is the SMILES notation for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane?

The canonical SMILES for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane is C.CO[C@@H]1CC[C@@H](Oc2cc(F)ccc2Nc2ncnc3cc(N=S(C)(C)=O)cc(C)c23)CO1.

What is the InChIKey of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane?

The InChIKey is JENJCUIHRJNLEL-JKSHRDEXSA-N. The full InChI is InChI=1S/C23H27FN4O4S.CH4/c1-14-9-16(28-33(3,4)29)11-19-22(14)23(26-13-25-19)27-18-7-5-15(24)10-20(18)32-17-6-8-21(30-2)31-12-17;/h5,7,9-11,13,17,21H,6,8,12H2,1-4H3,(H,25,26,27);1H4/t17-,21+;/m1./s1.

What are the key properties of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane?

7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane has a molecular weight of 490.60 g/mol, XLogP of 5.35, 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-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methylquinazolin-4-amine;methane is sourced from PubChem (CID 158893420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).