N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide

C27H34ClN6O5P — CID 118147709

About N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide (PubChem CID 118147709) has the molecular formula C27H34ClN6O5P and a molecular weight of 589.03 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide
• PubChem CID: 118147709
• Molecular Formula: C27H34ClN6O5P
• Molecular Weight: 589.03 g/mol
• Exact Mass: 588.20
• IUPAC Name: N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1OCCN(C)COC
• InChI: InChI=1S/C27H34ClN6O5P/c1-7-25(35)30-21-14-20(22(38-4)15-23(21)39-13-12-34(2)17-37-3)32-27-29-16-18(28)26(33-27)31-19-10-8-9-11-24(19)40(5,6)36/h7-11,14-16H,1,12-13,17H2,2-6H3,(H,30,35)(H2,29,31,32,33)
• InChIKey: QBZZBDBJSSGWGT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 126.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.03
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide?

The IUPAC name of 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) is N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1OCCN(C)COC.

What is the InChIKey of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide?

The InChIKey is QBZZBDBJSSGWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN6O5P/c1-7-25(35)30-21-14-20(22(38-4)15-23(21)39-13-12-34(2)17-37-3)32-27-29-16-18(28)26(33-27)31-19-10-8-9-11-24(19)40(5,6)36/h7-11,14-16H,1,12-13,17H2,2-6H3,(H,30,35)(H2,29,31,32,33).

What are the key properties of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide has a molecular weight of 589.03 g/mol, XLogP of 4.91, 14 rotatable bonds, 3 hydrogen bond donors, and 10 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-[2-[methoxymethyl(methyl)amino]ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118147709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).