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

C46H50Cl2N10O7P2 — CID 158362113

About 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

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 (PubChem CID 158362113) has the molecular formula C46H50Cl2N10O7P2 and a molecular weight of 987.82 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158362113
• Molecular Formula: C46H50Cl2N10O7P2
• Molecular Weight: 987.82 g/mol
• Exact Mass: 986.27
• IUPAC Name: 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
• SMILES: C=C(C)C(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1.COc1ccc(NC(=O)C2(C)CO2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C23H25ClN5O4P.C23H25ClN5O3P/c1-23(13-33-23)21(30)26-14-9-10-18(32-2)17(11-14)28-22-25-12-15(24)20(29-22)27-16-7-5-6-8-19(16)34(3,4)31;1-14(2)22(30)26-15-10-11-19(32-3)18(12-15)28-23-25-13-16(24)21(29-23)27-17-8-6-7-9-20(17)33(4,5)31/h5-12H,13H2,1-4H3,(H,26,30)(H2,25,27,28,29);6-13H,1H2,2-5H3,(H,26,30)(H2,25,27,28,29)
• InChIKey: GTPFOVIOZTYNQP-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 223.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	987.82
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(C)C(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1.COc1ccc(NC(=O)C2(C)CO2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 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?

The InChIKey is GTPFOVIOZTYNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN5O4P.C23H25ClN5O3P/c1-23(13-33-23)21(30)26-14-9-10-18(32-2)17(11-14)28-22-25-12-15(24)20(29-22)27-16-7-5-6-8-19(16)34(3,4)31;1-14(2)22(30)26-15-10-11-19(32-3)18(12-15)28-23-25-13-16(24)21(29-23)27-17-8-6-7-9-20(17)33(4,5)31/h5-12H,13H2,1-4H3,(H,26,30)(H2,25,27,28,29);6-13H,1H2,2-5H3,(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]-2-methyloxirane-2-carboxamide;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-methylprop-2-enamide?

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 has a molecular weight of 987.82 g/mol, XLogP of 9.99, 16 rotatable bonds, 6 hydrogen bond donors, and 15 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]-2-methyloxirane-2-carboxamide;N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 158362113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).