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

C22H22F4N4O2S — CID 86763768

IUPACN-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(F)(F)F)c12
InChIInChI=1S/C22H22F4N4O2S/c1-13-9-16(30-33(31)7-3-4-8-33)11-18-20(13)21(28-12-27-18)29-17-6-5-15(23)10-19(17)32-14(2)22(24,25)26/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,27,28,29)/t14-/m1/s1
InChIKeyYCJJNSYFXNUIAV-CQSZACIVSA-N
MW482.50 g/mol
LogP6.04
Rot. Bonds5

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

N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine (PubChem CID 86763768) has the molecular formula C22H22F4N4O2S and a molecular weight of 482.50 g/mol. Its IUPAC name is N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-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-oxothiolan-1-ylidene)amino]quinazolin-4-amine
PubChem CID86763768
Molecular FormulaC22H22F4N4O2S
Molecular Weight482.50 g/mol
Exact Mass482.14
IUPAC NameN-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
SMILESCc1cc(N=S2(=O)CCCC2)cc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(F)(F)F)c12
InChIInChI=1S/C22H22F4N4O2S/c1-13-9-16(30-33(31)7-3-4-8-33)11-18-20(13)21(28-12-27-18)29-17-6-5-15(23)10-19(17)32-14(2)22(24,25)26/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,27,28,29)/t14-/m1/s1
InChIKeyYCJJNSYFXNUIAV-CQSZACIVSA-N
XLogP6.04
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 56.04
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-oxothiolan-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-oxothiolan-1-ylidene)amino]quinazolin-4-amine (CID 86763768) is N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-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-oxothiolan-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-oxothiolan-1-ylidene)amino]quinazolin-4-amine is Cc1cc(N=S2(=O)CCCC2)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-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
The InChIKey is YCJJNSYFXNUIAV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F4N4O2S/c1-13-9-16(30-33(31)7-3-4-8-33)11-18-20(13)21(28-12-27-18)29-17-6-5-15(23)10-19(17)32-14(2)22(24,25)26/h5-6,9-12,14H,3-4,7-8H2,1-2H3,(H,27,28,29)/t14-/m1/s1.
What are the key properties of N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine?
N-[4-fluoro-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine has a molecular weight of 482.50 g/mol, XLogP of 6.04, 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-oxothiolan-1-ylidene)amino]quinazolin-4-amine is sourced from PubChem (CID 86763768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).