N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide

C30H32FN7O3S — CID 118413927

About N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide

N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (PubChem CID 118413927) has the molecular formula C30H32FN7O3S and a molecular weight of 589.70 g/mol. Its IUPAC name is N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
• PubChem CID: 118413927
• Molecular Formula: C30H32FN7O3S
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.23
• IUPAC Name: N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
• SMILES: COc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(NS(C)(=O)=O)cc6)cc45)CC3)[nH]c2C)cc1F
• InChI: InChI=1S/C30H32FN7O3S/c1-18-26(20-7-10-25(41-3)23(31)15-20)36-29(34-18)30(2)11-13-38(14-12-30)28-22-16-24(35-27(22)32-17-33-28)19-5-8-21(9-6-19)37-42(4,39)40/h5-10,15-17,37H,11-14H2,1-4H3,(H,34,36)(H,32,33,35)
• InChIKey: MCHADRFLVZXJLI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 128.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide (CID 118413927) is N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide is COc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(NS(C)(=O)=O)cc6)cc45)CC3)[nH]c2C)cc1F.

What is the InChIKey of N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?

The InChIKey is MCHADRFLVZXJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O3S/c1-18-26(20-7-10-25(41-3)23(31)15-20)36-29(34-18)30(2)11-13-38(14-12-30)28-22-16-24(35-27(22)32-17-33-28)19-5-8-21(9-6-19)37-42(4,39)40/h5-10,15-17,37H,11-14H2,1-4H3,(H,34,36)(H,32,33,35).

What are the key properties of N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide?

N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide has a molecular weight of 589.70 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 118413927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).