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

C21H19F4N5O3S — CID 134269553

IUPACN-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
SMILESO=C(COc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCC3)cc(F)c12)NCC(F)F
InChIInChI=1S/C21H19F4N5O3S/c22-12-2-3-15(17(6-12)33-10-19(31)26-9-18(24)25)29-21-20-14(23)7-13(8-16(20)27-11-28-21)30-34(32)4-1-5-34/h2-3,6-8,11,18H,1,4-5,9-10H2,(H,26,31)(H,27,28,29)
InChIKeyNYRRVSYRJLRMMR-UHFFFAOYSA-N
MW497.47 g/mol
LogP3.91
Rot. Bonds8

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

N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide (PubChem CID 134269553) has the molecular formula C21H19F4N5O3S and a molecular weight of 497.47 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
PubChem CID134269553
Molecular FormulaC21H19F4N5O3S
Molecular Weight497.47 g/mol
Exact Mass497.11
IUPAC NameN-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
SMILESO=C(COc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCC3)cc(F)c12)NCC(F)F
InChIInChI=1S/C21H19F4N5O3S/c22-12-2-3-15(17(6-12)33-10-19(31)26-9-18(24)25)29-21-20-14(23)7-13(8-16(20)27-11-28-21)30-34(32)4-1-5-34/h2-3,6-8,11,18H,1,4-5,9-10H2,(H,26,31)(H,27,28,29)
InChIKeyNYRRVSYRJLRMMR-UHFFFAOYSA-N
XLogP3.91
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-cyanoethyl]-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
CID 144764617
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
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-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
CID 129256724
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
(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-[4-fluoro-2-[(3S)-oxolan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothiolan-1-ylidene)amino]quinazolin-4-amine
CID 90140541
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-[4-fluoro-2-[(3R,6S)-6-methoxyoxan-3-yl]oxyphenyl]-5-methyl-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-amine
CID 118145744
2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide
CID 144764636
2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-ethylacetamide
CID 144764726

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide (CID 134269553) is N-(2,2-difluoroethyl)-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-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide is O=C(COc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCC3)cc(F)c12)NCC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide?
The InChIKey is NYRRVSYRJLRMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N5O3S/c22-12-2-3-15(17(6-12)33-10-19(31)26-9-18(24)25)29-21-20-14(23)7-13(8-16(20)27-11-28-21)30-34(32)4-1-5-34/h2-3,6-8,11,18H,1,4-5,9-10H2,(H,26,31)(H,27,28,29).
What are the key properties of N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide?
N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide has a molecular weight of 497.47 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide is sourced from PubChem (CID 134269553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).