N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide

C33H44ClN8O3P — CID 176856572

About N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide

N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide (PubChem CID 176856572) has the molecular formula C33H44ClN8O3P and a molecular weight of 667.20 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide
• PubChem CID: 176856572
• Molecular Formula: C33H44ClN8O3P
• Molecular Weight: 667.20 g/mol
• Exact Mass: 666.30
• IUPAC Name: N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide
• SMILES: COc1cc(N2CCC(N3CCNCC3)CC2)c(NC(=O)C=C(C)C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C33H44ClN8O3P/c1-22(2)18-31(43)37-26-19-27(29(45-3)20-28(26)42-14-10-23(11-15-42)41-16-12-35-13-17-41)39-33-36-21-24(34)32(40-33)38-25-8-6-7-9-30(25)46(4,5)44/h6-9,18-21,23,35H,10-17H2,1-5H3,(H,37,43)(H2,36,38,39,40)
• InChIKey: IQXSUBZCIWIOHT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 123.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.20
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide (CID 176856572) is N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide is COc1cc(N2CCC(N3CCNCC3)CC2)c(NC(=O)C=C(C)C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide?

The InChIKey is IQXSUBZCIWIOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN8O3P/c1-22(2)18-31(43)37-26-19-27(29(45-3)20-28(26)42-14-10-23(11-15-42)41-16-12-35-13-17-41)39-33-36-21-24(34)32(40-33)38-25-8-6-7-9-30(25)46(4,5)44/h6-9,18-21,23,35H,10-17H2,1-5H3,(H,37,43)(H2,36,38,39,40).

What are the key properties of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide?

N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide has a molecular weight of 667.20 g/mol, XLogP of 5.65, 10 rotatable bonds, 4 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-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide is sourced from PubChem (CID 176856572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).