4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide

C53H51N15O3S — CID 130455727

About 4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide

4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (PubChem CID 130455727) has the molecular formula C53H51N15O3S and a molecular weight of 978.16 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
• PubChem CID: 130455727
• Molecular Formula: C53H51N15O3S
• Molecular Weight: 978.16 g/mol
• Exact Mass: 977.40
• IUPAC Name: 4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
• SMILES: COc1ncc(-c2cc3c(N4CCC(c5nc(-c6ccccc6)c(C)[nH]5)CC4)ncnc3n2-c2ccc(-c3nc(C4CCN(c5ncnc6[nH]c(-c7ccc(S(N)(=O)=O)cc7)cc56)CC4)[nH]c3C)cc2)cn1
• InChI: InChI=1S/C53H51N15O3S/c1-31-45(34-7-5-4-6-8-34)64-47(61-31)37-19-23-67(24-20-37)51-42-26-44(38-27-55-53(71-3)56-28-38)68(52(42)60-30-59-51)39-13-9-35(10-14-39)46-32(2)62-48(65-46)36-17-21-66(22-18-36)50-41-25-43(63-49(41)57-29-58-50)33-11-15-40(16-12-33)72(54,69)70/h4-16,25-30,36-37H,17-24H2,1-3H3,(H,61,64)(H,62,65)(H2,54,69,70)(H,57,58,63)
• InChIKey: VFEHXUUSRZSWHG-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 231.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.16
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?

The IUPAC name of 4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (CID 130455727) is 4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide.

What is the SMILES notation for 4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?

The canonical SMILES for 4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide is COc1ncc(-c2cc3c(N4CCC(c5nc(-c6ccccc6)c(C)[nH]5)CC4)ncnc3n2-c2ccc(-c3nc(C4CCN(c5ncnc6[nH]c(-c7ccc(S(N)(=O)=O)cc7)cc56)CC4)[nH]c3C)cc2)cn1.

What is the InChIKey of 4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?

The InChIKey is VFEHXUUSRZSWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51N15O3S/c1-31-45(34-7-5-4-6-8-34)64-47(61-31)37-19-23-67(24-20-37)51-42-26-44(38-27-55-53(71-3)56-28-38)68(52(42)60-30-59-51)39-13-9-35(10-14-39)46-32(2)62-48(65-46)36-17-21-66(22-18-36)50-41-25-43(63-49(41)57-29-58-50)33-11-15-40(16-12-33)72(54,69)70/h4-16,25-30,36-37H,17-24H2,1-3H3,(H,61,64)(H,62,65)(H2,54,69,70)(H,57,58,63).

What are the key properties of 4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?

4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide has a molecular weight of 978.16 g/mol, XLogP of 8.64, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-[4-[6-(2-methoxypyrimidin-5-yl)-4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide is sourced from PubChem (CID 130455727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).