N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine

C21H20F4N4O2S — CID 86763660

IUPACN-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine
SMILESCc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(F)(F)F)c12
InChIInChI=1S/C21H20F4N4O2S/c1-12-8-15(29-32(30)6-3-7-32)10-17-19(12)20(27-11-26-17)28-16-5-4-14(22)9-18(16)31-13(2)21(23,24)25/h4-5,8-11,13H,3,6-7H2,1-2H3,(H,26,27,28)/t13-/m1/s1
InChIKeyLDVFAQGTHMKMLC-CYBMUJFWSA-N
MW468.48 g/mol
LogP5.65
Rot. Bonds5

About N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine

N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine (PubChem CID 86763660) has the molecular formula C21H20F4N4O2S and a molecular weight of 468.48 g/mol. Its IUPAC name is N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine
PubChem CID86763660
Molecular FormulaC21H20F4N4O2S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC NameN-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine
SMILESCc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(F)(F)F)c12
InChIInChI=1S/C21H20F4N4O2S/c1-12-8-15(29-32(30)6-3-7-32)10-17-19(12)20(27-11-26-17)28-16-5-4-14(22)9-18(16)31-13(2)21(23,24)25/h4-5,8-11,13H,3,6-7H2,1-2H3,(H,26,27,28)/t13-/m1/s1
InChIKeyLDVFAQGTHMKMLC-CYBMUJFWSA-N
XLogP5.65
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine?
The IUPAC name of N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine (CID 86763660) is N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine.
What is the SMILES notation for N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine?
The canonical SMILES for N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine is Cc1cc(N=S2(=O)CCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(F)(F)F)c12.
What is the InChIKey of N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine?
The InChIKey is LDVFAQGTHMKMLC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20F4N4O2S/c1-12-8-15(29-32(30)6-3-7-32)10-17-19(12)20(27-11-26-17)28-16-5-4-14(22)9-18(16)31-13(2)21(23,24)25/h4-5,8-11,13H,3,6-7H2,1-2H3,(H,26,27,28)/t13-/m1/s1.
What are the key properties of N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine?
N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine has a molecular weight of 468.48 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine is sourced from PubChem (CID 86763660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).