N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide

C21H20F2N5O2P — CID 154638111

IUPACN-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3P(C)(C)=O)n2)ccc1F
InChIInChI=1S/C21H20F2N5O2P/c1-4-19(29)26-17-11-13(9-10-14(17)22)25-21-24-12-15(23)20(28-21)27-16-7-5-6-8-18(16)31(2,3)30/h4-12H,1H2,2-3H3,(H,26,29)(H2,24,25,27,28)
InChIKeyWSGWFNUDZUVLNI-UHFFFAOYSA-N
MW443.39 g/mol
LogP4.61
Rot. Bonds7

About N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide

N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide (PubChem CID 154638111) has the molecular formula C21H20F2N5O2P and a molecular weight of 443.39 g/mol. Its IUPAC name is N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
PubChem CID154638111
Molecular FormulaC21H20F2N5O2P
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC NameN-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3P(C)(C)=O)n2)ccc1F
InChIInChI=1S/C21H20F2N5O2P/c1-4-19(29)26-17-11-13(9-10-14(17)22)25-21-24-12-15(23)20(28-21)27-16-7-5-6-8-18(16)31(2,3)30/h4-12H,1H2,2-3H3,(H,26,29)(H2,24,25,27,28)
InChIKeyWSGWFNUDZUVLNI-UHFFFAOYSA-N
XLogP4.61
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide
CID 90066263
N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174786
N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 71471355
N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819
(E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
CID 118129355
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 70977785
N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609779
N-[2-[[5-fluoro-2-[[(3Z)-2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 171614597
N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
CID 71470232
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide (CID 154638111) is N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3P(C)(C)=O)n2)ccc1F.
What is the InChIKey of N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide?
The InChIKey is WSGWFNUDZUVLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N5O2P/c1-4-19(29)26-17-11-13(9-10-14(17)22)25-21-24-12-15(23)20(28-21)27-16-7-5-6-8-18(16)31(2,3)30/h4-12H,1H2,2-3H3,(H,26,29)(H2,24,25,27,28).
What are the key properties of N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide?
N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide has a molecular weight of 443.39 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 154638111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).