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

C26H32ClN6O3P — CID 90066246

IUPACN-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
SMILESC=CC(=O)N(CCN(C)C)c1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1
InChIInChI=1S/C26H32ClN6O3P/c1-7-24(34)33(15-14-32(2)3)18-12-13-22(36-4)21(16-18)30-26-28-17-19(27)25(31-26)29-20-10-8-9-11-23(20)37(5,6)35/h7-13,16-17H,1,14-15H2,2-6H3,(H2,28,29,30,31)
InChIKeyVKYAFQAAUIUVBL-UHFFFAOYSA-N
MW543.01 g/mol
LogP4.95
Rot. Bonds11

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

N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide (PubChem CID 90066246) has the molecular formula C26H32ClN6O3P and a molecular weight of 543.01 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
PubChem CID90066246
Molecular FormulaC26H32ClN6O3P
Molecular Weight543.01 g/mol
Exact Mass542.20
IUPAC NameN-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
SMILESC=CC(=O)N(CCN(C)C)c1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1
InChIInChI=1S/C26H32ClN6O3P/c1-7-24(34)33(15-14-32(2)3)18-12-13-22(36-4)21(16-18)30-26-28-17-19(27)25(31-26)29-20-10-8-9-11-23(20)37(5,6)35/h7-13,16-17H,1,14-15H2,2-6H3,(H2,28,29,30,31)
InChIKeyVKYAFQAAUIUVBL-UHFFFAOYSA-N
XLogP4.95
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.01
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]methyl]prop-2-enamide
CID 89261735
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine
CID 89261726
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]but-2-enamide
CID 70977785
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
CID 123398439
N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819
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
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-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]methyl]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 159231568
(E)-3-chloro-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide
CID 118129355

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide (CID 90066246) is N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide is C=CC(=O)N(CCN(C)C)c1ccc(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]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The InChIKey is VKYAFQAAUIUVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN6O3P/c1-7-24(34)33(15-14-32(2)3)18-12-13-22(36-4)21(16-18)30-26-28-17-19(27)25(31-26)29-20-10-8-9-11-23(20)37(5,6)35/h7-13,16-17H,1,14-15H2,2-6H3,(H2,28,29,30,31).
What are the key properties of N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide?
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide has a molecular weight of 543.01 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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]-N-[2-(dimethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 90066246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).