N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide

C20H16ClF2N5O2 — CID 90331344

IUPACN-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)ccc1Nc1nc(Nc2ccc(F)cc2OC)ncc1Cl
InChIInChI=1S/C20H16ClF2N5O2/c1-3-18(29)25-16-8-11(22)4-6-14(16)26-19-13(21)10-24-20(28-19)27-15-7-5-12(23)9-17(15)30-2/h3-10H,1H2,2H3,(H,25,29)(H2,24,26,27,28)
InChIKeyDACUJAKKBOULKS-UHFFFAOYSA-N
MW431.83 g/mol
LogP5.03
Rot. Bonds7

About N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide

N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide (PubChem CID 90331344) has the molecular formula C20H16ClF2N5O2 and a molecular weight of 431.83 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide
PubChem CID90331344
Molecular FormulaC20H16ClF2N5O2
Molecular Weight431.83 g/mol
Exact Mass431.10
IUPAC NameN-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(F)ccc1Nc1nc(Nc2ccc(F)cc2OC)ncc1Cl
InChIInChI=1S/C20H16ClF2N5O2/c1-3-18(29)25-16-8-11(22)4-6-14(16)26-19-13(21)10-24-20(28-19)27-15-7-5-12(23)9-17(15)30-2/h3-10H,1H2,2H3,(H,25,29)(H2,24,26,27,28)
InChIKeyDACUJAKKBOULKS-UHFFFAOYSA-N
XLogP5.03
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.83
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[5-chloro-4-(2-dimethylphosphoryl-4-fluoroanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
CID 71470232
N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53319302
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-8-methyl-7H-pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluorophenyl]prop-2-enamide
CID 166958300
3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331578
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-fluoro-2-methoxyphenyl]prop-2-enamide
CID 87055269
N-[2-[[5-chloro-2-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
CID 90331758
N-[5-chloro-2-[[5-chloro-2-[(2-chloro-6-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90331525
N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-(methylamino)ethylamino]phenyl]prop-2-enamide
CID 129281740
N-[2-[[5-chloro-2-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118638698
N-[2-[[2-[4-[acetyl(ethyl)amino]-2-(trifluoromethyl)anilino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]prop-2-enamide
CID 90331333
N-[6-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-2-yl]amino]-2-pyridinyl]prop-2-enamide
CID 141482944
N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide (CID 90331344) is N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)ccc1Nc1nc(Nc2ccc(F)cc2OC)ncc1Cl.
What is the InChIKey of N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide?
The InChIKey is DACUJAKKBOULKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5O2/c1-3-18(29)25-16-8-11(22)4-6-14(16)26-19-13(21)10-24-20(28-19)27-15-7-5-12(23)9-17(15)30-2/h3-10H,1H2,2H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide?
N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide has a molecular weight of 431.83 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]amino]-5-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 90331344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).