2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide

C45H50ClN10O7P3 — CID 130296027

About 2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 130296027) has the molecular formula C45H50ClN10O7P3 and a molecular weight of 971.33 g/mol. Its IUPAC name is 2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 130296027
• Molecular Formula: C45H50ClN10O7P3
• Molecular Weight: 971.33 g/mol
• Exact Mass: 970.28
• IUPAC Name: 2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(=O)CCP(C)(=O)c3ccc(Nc4ncc(Cl)c(Nc5ccc(P(C)(C)=O)cc5OC)n4)c(OC)c3)cc2OC)nc2[nH]ccc12
• InChI: InChI=1S/C45H50ClN10O7P3/c1-47-43(57)30-11-9-10-12-33(30)50-41-31-19-20-48-40(31)54-45(55-41)53-36-18-15-29(25-39(36)63-4)66(8,60)22-21-65(7,59)28-14-17-35(38(24-28)62-3)52-44-49-26-32(46)42(56-44)51-34-16-13-27(64(5,6)58)23-37(34)61-2/h9-20,23-26H,21-22H2,1-8H3,(H,47,57)(H2,49,51,52,56)(H3,48,50,53,54,55)
• InChIKey: WYOJTYDCPHZIEK-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 223.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	971.33
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 130296027) is 2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(P(C)(=O)CCP(C)(=O)c3ccc(Nc4ncc(Cl)c(Nc5ccc(P(C)(C)=O)cc5OC)n4)c(OC)c3)cc2OC)nc2[nH]ccc12.

What is the InChIKey of 2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is WYOJTYDCPHZIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClN10O7P3/c1-47-43(57)30-11-9-10-12-33(30)50-41-31-19-20-48-40(31)54-45(55-41)53-36-18-15-29(25-39(36)63-4)66(8,60)22-21-65(7,59)28-14-17-35(38(24-28)62-3)52-44-49-26-32(46)42(56-44)51-34-16-13-27(64(5,6)58)23-37(34)61-2/h9-20,23-26H,21-22H2,1-8H3,(H,47,57)(H2,49,51,52,56)(H3,48,50,53,54,55).

What are the key properties of 2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 971.33 g/mol, XLogP of 8.95, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[2-[[4-[[5-chloro-4-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-methylphosphoryl]ethyl-methylphosphoryl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 130296027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).