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

C23H25ClN5O3P — CID 70977785

IUPACN-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1
InChIInChI=1S/C23H25ClN5O3P/c1-5-8-21(30)26-15-11-12-19(32-2)18(13-15)28-23-25-14-16(24)22(29-23)27-17-9-6-7-10-20(17)33(3,4)31/h5-14H,1-4H3,(H,26,30)(H2,25,27,28,29)
InChIKeyOWEWEHBHVQGTDF-UHFFFAOYSA-N
MW485.91 g/mol
LogP5.39
Rot. Bonds8

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

N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide (PubChem CID 70977785) 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]but-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
PubChem CID70977785
Molecular FormulaC23H25ClN5O3P
Molecular Weight485.91 g/mol
Exact Mass485.14
IUPAC NameN-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1
InChIInChI=1S/C23H25ClN5O3P/c1-5-8-21(30)26-15-11-12-19(32-2)18(13-15)28-23-25-14-16(24)22(29-23)27-17-9-6-7-10-20(17)33(3,4)31/h5-14H,1-4H3,(H,26,30)(H2,25,27,28,29)
InChIKeyOWEWEHBHVQGTDF-UHFFFAOYSA-N
XLogP5.39
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.91
LogP ≤ 55.39
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

N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
CID 123398439
tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate
CID 123137418
(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-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
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide
CID 90066263
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]methyl]prop-2-enamide
CID 89261735
(E)-N-[3-[[5-chloro-4-[methyl(naphthalen-2-yl)amino]pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 131969691
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 71471355
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 90066246

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?
The IUPAC name of N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide (CID 70977785) is N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?
The canonical SMILES for N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide is CC=CC(=O)Nc1ccc(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]but-2-enamide?
The InChIKey is OWEWEHBHVQGTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN5O3P/c1-5-8-21(30)26-15-11-12-19(32-2)18(13-15)28-23-25-14-16(24)22(29-23)27-17-9-6-7-10-20(17)33(3,4)31/h5-14H,1-4H3,(H,26,30)(H2,25,27,28,29).
What are the key properties of N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide has a molecular weight of 485.91 g/mol, XLogP of 5.39, 8 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]but-2-enamide is sourced from PubChem (CID 70977785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).