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

C24H27ClN5O3P — CID 123398439

IUPACN-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
SMILESCCC=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1
InChIInChI=1S/C24H27ClN5O3P/c1-5-6-11-22(31)27-16-12-13-20(33-2)19(14-16)29-24-26-15-17(25)23(30-24)28-18-9-7-8-10-21(18)34(3,4)32/h6-15H,5H2,1-4H3,(H,27,31)(H2,26,28,29,30)
InChIKeySVAWZMIBUPOMOT-UHFFFAOYSA-N
MW499.94 g/mol
LogP5.78
Rot. Bonds9

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

N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide (PubChem CID 123398439) has the molecular formula C24H27ClN5O3P and a molecular weight of 499.94 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
PubChem CID123398439
Molecular FormulaC24H27ClN5O3P
Molecular Weight499.94 g/mol
Exact Mass499.15
IUPAC NameN-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide
SMILESCCC=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1
InChIInChI=1S/C24H27ClN5O3P/c1-5-6-11-22(31)27-16-12-13-20(33-2)19(14-16)29-24-26-15-17(25)23(30-24)28-18-9-7-8-10-21(18)34(3,4)32/h6-15H,5H2,1-4H3,(H,27,31)(H2,26,28,29,30)
InChIKeySVAWZMIBUPOMOT-UHFFFAOYSA-N
XLogP5.78
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.94
LogP ≤ 55.78
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]but-2-enamide
CID 70977785
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
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
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
N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 89182819
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 90066246
(E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 121371233

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide?
The IUPAC name of N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide (CID 123398439) is N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide?
The canonical SMILES for N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide is CCC=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]pent-2-enamide?
The InChIKey is SVAWZMIBUPOMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN5O3P/c1-5-6-11-22(31)27-16-12-13-20(33-2)19(14-16)29-24-26-15-17(25)23(30-24)28-18-9-7-8-10-21(18)34(3,4)32/h6-15H,5H2,1-4H3,(H,27,31)(H2,26,28,29,30).
What are the key properties of N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide?
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]pent-2-enamide has a molecular weight of 499.94 g/mol, XLogP of 5.78, 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]pent-2-enamide is sourced from PubChem (CID 123398439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).