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

C24H28ClN6O3P — CID 89182819

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

N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 89182819) has the molecular formula C24H28ClN6O3P and a molecular weight of 514.95 g/mol. Its IUPAC name is N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 89182819
• Molecular Formula: C24H28ClN6O3P
• Molecular Weight: 514.95 g/mol
• Exact Mass: 514.16
• IUPAC Name: N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1CCN
• InChI: InChI=1S/C24H28ClN6O3P/c1-5-22(32)28-18-13-19(20(34-2)12-15(18)10-11-26)30-24-27-14-16(25)23(31-24)29-17-8-6-7-9-21(17)35(3,4)33/h5-9,12-14H,1,10-11,26H2,2-4H3,(H,28,32)(H2,27,29,30,31)
• InChIKey: OYJOJOAPMYGFSC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 131.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.95
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 89182819) is N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1CCN.

What is the InChIKey of N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is OYJOJOAPMYGFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN6O3P/c1-5-22(32)28-18-13-19(20(34-2)12-15(18)10-11-26)30-24-27-14-16(25)23(31-24)29-17-8-6-7-9-21(17)35(3,4)33/h5-9,12-14H,1,10-11,26H2,2-4H3,(H,28,32)(H2,27,29,30,31).

What are the key properties of N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 514.95 g/mol, XLogP of 4.50, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethyl)-5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 89182819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).