N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide

C23H25ClN5O3P — CID 89261735

IUPACN-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1
InChIInChI=1S/C23H25ClN5O3P/c1-5-21(30)25-13-15-10-11-19(32-2)18(12-15)28-23-26-14-16(24)22(29-23)27-17-8-6-7-9-20(17)33(3,4)31/h5-12,14H,1,13H2,2-4H3,(H,25,30)(H2,26,27,28,29)
InChIKeyVKPRECGNDZILFG-UHFFFAOYSA-N
MW485.91 g/mol
LogP4.68
Rot. Bonds9

About N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide

N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide (PubChem CID 89261735) has the molecular formula C23H25ClN5O3P and a molecular weight of 485.91 g/mol. Its IUPAC name is N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide
PubChem CID89261735
Molecular FormulaC23H25ClN5O3P
Molecular Weight485.91 g/mol
Exact Mass485.14
IUPAC NameN-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1
InChIInChI=1S/C23H25ClN5O3P/c1-5-21(30)25-13-15-10-11-19(32-2)18(12-15)28-23-26-14-16(24)22(29-23)27-17-8-6-7-9-20(17)33(3,4)31/h5-12,14H,1,13H2,2-4H3,(H,25,30)(H2,26,27,28,29)
InChIKeyVKPRECGNDZILFG-UHFFFAOYSA-N
XLogP4.68
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine
CID 89261726
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 90066246
N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 70977785
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)propyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 89156464
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
CID 123398439
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide
CID 118147709
(E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
CID 118129355
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[3-[2-methoxyethyl(methyl)amino]prop-1-ynyl]phenyl]prop-2-enamide
CID 118129145
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide
CID 90066263
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-[[di(propan-2-yl)amino]methyl]prop-2-enamide
CID 89156301
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-methyloxirane-2-carboxamide;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-methylprop-2-enamide
CID 158362113

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide (CID 89261735) is N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1.
What is the InChIKey of N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide?
The InChIKey is VKPRECGNDZILFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN5O3P/c1-5-21(30)25-13-15-10-11-19(32-2)18(12-15)28-23-26-14-16(24)22(29-23)27-17-8-6-7-9-20(17)33(3,4)31/h5-12,14H,1,13H2,2-4H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide?
N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide has a molecular weight of 485.91 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]methyl]prop-2-enamide is sourced from PubChem (CID 89261735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).