N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide

C24H25ClN5O4P — CID 90066263

About N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide

N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide (PubChem CID 90066263) has the molecular formula C24H25ClN5O4P and a molecular weight of 513.92 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide
• PubChem CID: 90066263
• Molecular Formula: C24H25ClN5O4P
• Molecular Weight: 513.92 g/mol
• Exact Mass: 513.13
• IUPAC Name: N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(OC2COC2)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1
• InChI: InChI=1S/C24H25ClN5O4P/c1-4-22(31)27-15-9-10-20(34-16-13-33-14-16)19(11-15)29-24-26-12-17(25)23(30-24)28-18-7-5-6-8-21(18)35(2,3)32/h4-12,16H,1,13-14H2,2-3H3,(H,27,31)(H2,26,28,29,30)
• InChIKey: AQCLBCBJIDFTAP-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.92
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
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-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide (CID 90066263) is N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC2COC2)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-(oxetan-3-yloxy)phenyl]prop-2-enamide?

The InChIKey is AQCLBCBJIDFTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN5O4P/c1-4-22(31)27-15-9-10-20(34-16-13-33-14-16)19(11-15)29-24-26-12-17(25)23(30-24)28-18-7-5-6-8-21(18)35(2,3)32/h4-12,16H,1,13-14H2,2-3H3,(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-(oxetan-3-yloxy)phenyl]prop-2-enamide?

N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide has a molecular weight of 513.92 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide is sourced from PubChem (CID 90066263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).