7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine

C38H34F10N8O4S2 — CID 158730802

IUPAC7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine
SMILESC[C@@H](Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(F)c12)C(F)(F)F.C[C@H](Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(F)c12)C(F)(F)F
InChIInChI=1S/2C19H17F5N4O2S/c2*1-10(19(22,23)24)30-16-6-11(20)4-5-14(16)27-18-17-13(21)7-12(28-31(2,3)29)8-15(17)25-9-26-18/h2*4-10H,1-3H3,(H,25,26,27)/t2*10-/m10/s1
InChIKeyILBNXWSAGGFIIF-FTYBWHBYSA-N
MW920.86 g/mol
LogP10.68
Rot. Bonds10

About 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine

7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine (PubChem CID 158730802) has the molecular formula C38H34F10N8O4S2 and a molecular weight of 920.86 g/mol. Its IUPAC name is 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine
PubChem CID158730802
Molecular FormulaC38H34F10N8O4S2
Molecular Weight920.86 g/mol
Exact Mass920.20
IUPAC Name7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine
SMILESC[C@@H](Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(F)c12)C(F)(F)F.C[C@H](Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(F)c12)C(F)(F)F
InChIInChI=1S/2C19H17F5N4O2S/c2*1-10(19(22,23)24)30-16-6-11(20)4-5-14(16)27-18-17-13(21)7-12(28-31(2,3)29)8-15(17)25-9-26-18/h2*4-10H,1-3H3,(H,25,26,27)/t2*10-/m10/s1
InChIKeyILBNXWSAGGFIIF-FTYBWHBYSA-N
XLogP10.68
TPSA152.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.86
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine?
The IUPAC name of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine (CID 158730802) is 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine.
What is the SMILES notation for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine?
The canonical SMILES for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine is C[C@@H](Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(F)c12)C(F)(F)F.C[C@H](Oc1cc(F)ccc1Nc1ncnc2cc(N=S(C)(C)=O)cc(F)c12)C(F)(F)F.
What is the InChIKey of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine?
The InChIKey is ILBNXWSAGGFIIF-FTYBWHBYSA-N. The full InChI is InChI=1S/2C19H17F5N4O2S/c2*1-10(19(22,23)24)30-16-6-11(20)4-5-14(16)27-18-17-13(21)7-12(28-31(2,3)29)8-15(17)25-9-26-18/h2*4-10H,1-3H3,(H,25,26,27)/t2*10-/m10/s1.
What are the key properties of 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine?
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine has a molecular weight of 920.86 g/mol, XLogP of 10.68, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine;7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoro-N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]quinazolin-4-amine is sourced from PubChem (CID 158730802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).