N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide

C22H20F2N6O3S — CID 144764617

IUPACN-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
SMILESC[C@H](C#N)NC(=O)COc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCC3)cc(F)c12
InChIInChI=1S/C22H20F2N6O3S/c1-13(10-25)28-20(31)11-33-19-7-14(23)3-4-17(19)29-22-21-16(24)8-15(9-18(21)26-12-27-22)30-34(32)5-2-6-34/h3-4,7-9,12-13H,2,5-6,11H2,1H3,(H,28,31)(H,26,27,29)/t13-/m1/s1
InChIKeyAVQFWFNHOXNYQT-CYBMUJFWSA-N
MW486.50 g/mol
LogP3.56
Rot. Bonds7

About N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide

N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide (PubChem CID 144764617) has the molecular formula C22H20F2N6O3S and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
PubChem CID144764617
Molecular FormulaC22H20F2N6O3S
Molecular Weight486.50 g/mol
Exact Mass486.13
IUPAC NameN-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
SMILESC[C@H](C#N)NC(=O)COc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCC3)cc(F)c12
InChIInChI=1S/C22H20F2N6O3S/c1-13(10-25)28-20(31)11-33-19-7-14(23)3-4-17(19)29-22-21-16(24)8-15(9-18(21)26-12-27-22)30-34(32)5-2-6-34/h3-4,7-9,12-13H,2,5-6,11H2,1H3,(H,28,31)(H,26,27,29)/t13-/m1/s1
InChIKeyAVQFWFNHOXNYQT-CYBMUJFWSA-N
XLogP3.56
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
CID 134269553
2-[5-chloro-2-[[5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-N-[(2R)-1,1,1-trifluoropropan-2-yl]acetamide
CID 134269420
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256724
(4R)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolane-3-carbonitrile
CID 129262452
2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 144764632
(3S,4S)-4-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]-1-methylpyrrolidin-3-ol
CID 118146183
N-[2-[[(3R,3aR,6S,6aS)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140570
N-[2-[[(3R,3aR,6R,6aR)-3-ethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140538
N-[2-[[(3R,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-5-methoxy-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 129117125
N-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
N-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine
CID 118145744
tert-butyl (3R)-3-[5-fluoro-2-[[5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]piperidine-1-carboxylate
CID 90140686

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide?
The IUPAC name of N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide (CID 144764617) is N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide.
What is the SMILES notation for N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide?
The canonical SMILES for N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide is C[C@H](C#N)NC(=O)COc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCC3)cc(F)c12.
What is the InChIKey of N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide?
The InChIKey is AVQFWFNHOXNYQT-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20F2N6O3S/c1-13(10-25)28-20(31)11-33-19-7-14(23)3-4-17(19)29-22-21-16(24)8-15(9-18(21)26-12-27-22)30-34(32)5-2-6-34/h3-4,7-9,12-13H,2,5-6,11H2,1H3,(H,28,31)(H,26,27,29)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide?
N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide has a molecular weight of 486.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide is sourced from PubChem (CID 144764617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).