N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide

C52H45Cl4N9O6S2 — CID 166091026

About N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide

N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide (PubChem CID 166091026) has the molecular formula C52H45Cl4N9O6S2 and a molecular weight of 1097.93 g/mol. Its IUPAC name is N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide
• PubChem CID: 166091026
• Molecular Formula: C52H45Cl4N9O6S2
• Molecular Weight: 1097.93 g/mol
• Exact Mass: 1095.17
• IUPAC Name: N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide
• SMILES: CC(C)(c1ccc(-c2cn(CC(C)(c3ccc(-c4ccc5c(NS(C)(=O)=O)ncnc5c4)cc3)c3cc(Cl)c(OCCCl)c(C#N)c3)c3nc(NS(C)(=O)=O)ncc23)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C52H45Cl4N9O6S2/c1-51(2,38-20-34(25-57)46(43(55)23-38)70-18-16-53)36-11-8-32(9-12-36)42-28-65(49-41(42)27-59-50(62-49)64-73(5,68)69)29-52(3,39-21-35(26-58)47(44(56)24-39)71-19-17-54)37-13-6-31(7-14-37)33-10-15-40-45(22-33)60-30-61-48(40)63-72(4,66)67/h6-15,20-24,27-28,30H,16-19,29H2,1-5H3,(H,59,62,64)(H,60,61,63)
• InChIKey: ODPWUKLMVNGYLE-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 214.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.93
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide?

The IUPAC name of N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide (CID 166091026) is N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide.

What is the SMILES notation for N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide?

The canonical SMILES for N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide is CC(C)(c1ccc(-c2cn(CC(C)(c3ccc(-c4ccc5c(NS(C)(=O)=O)ncnc5c4)cc3)c3cc(Cl)c(OCCCl)c(C#N)c3)c3nc(NS(C)(=O)=O)ncc23)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide?

The InChIKey is ODPWUKLMVNGYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45Cl4N9O6S2/c1-51(2,38-20-34(25-57)46(43(55)23-38)70-18-16-53)36-11-8-32(9-12-36)42-28-65(49-41(42)27-59-50(62-49)64-73(5,68)69)29-52(3,39-21-35(26-58)47(44(56)24-39)71-19-17-54)37-13-6-31(7-14-37)33-10-15-40-45(22-33)60-30-61-48(40)63-72(4,66)67/h6-15,20-24,27-28,30H,16-19,29H2,1-5H3,(H,59,62,64)(H,60,61,63).

What are the key properties of N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide?

N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide has a molecular weight of 1097.93 g/mol, XLogP of 11.07, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-[5-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2-(methanesulfonamido)pyrrolo[2,3-d]pyrimidin-7-yl]propan-2-yl]phenyl]quinazolin-4-yl]methanesulfonamide is sourced from PubChem (CID 166091026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).