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

C29H34ClN6O4P — CID 118129145

About 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

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 (PubChem CID 118129145) has the molecular formula C29H34ClN6O4P and a molecular weight of 597.06 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118129145
• Molecular Formula: C29H34ClN6O4P
• Molecular Weight: 597.06 g/mol
• Exact Mass: 596.21
• IUPAC Name: 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
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1C#CCN(C)CCOC
• InChI: InChI=1S/C29H34ClN6O4P/c1-7-27(37)32-23-18-24(25(40-4)17-20(23)11-10-14-36(2)15-16-39-3)34-29-31-19-21(30)28(35-29)33-22-12-8-9-13-26(22)41(5,6)38/h7-9,12-13,17-19H,1,14-16H2,2-6H3,(H,32,37)(H2,31,33,34,35)
• InChIKey: RGRDRNWYFNVWMM-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.06
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1C#CCN(C)CCOC.

What is the InChIKey of 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?

The InChIKey is RGRDRNWYFNVWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN6O4P/c1-7-27(37)32-23-18-24(25(40-4)17-20(23)11-10-14-36(2)15-16-39-3)34-29-31-19-21(30)28(35-29)33-22-12-8-9-13-26(22)41(5,6)38/h7-9,12-13,17-19H,1,14-16H2,2-6H3,(H,32,37)(H2,31,33,34,35).

What are the key properties of 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?

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 has a molecular weight of 597.06 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118129145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).