N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

C29H36FN7O2S — CID 153465741

About N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide

N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 153465741) has the molecular formula C29H36FN7O2S and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• PubChem CID: 153465741
• Molecular Formula: C29H36FN7O2S
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.26
• IUPAC Name: N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
• SMILES: CNC1CCN(Cc2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2F)CC1
• InChI: InChI=1S/C29H36FN7O2S/c1-29(2,3)40(38,39)35-24-6-5-7-25(16-24)37-15-10-20-18-32-28(34-27(20)37)33-23-9-8-21(26(30)17-23)19-36-13-11-22(31-4)12-14-36/h5-10,15-18,22,31,35H,11-14,19H2,1-4H3,(H,32,33,34)
• InChIKey: GXOCUXHWKFSXAY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 104.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The IUPAC name of N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide (CID 153465741) is N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide.

What is the SMILES notation for N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The canonical SMILES for N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is CNC1CCN(Cc2ccc(Nc3ncc4ccn(-c5cccc(NS(=O)(=O)C(C)(C)C)c5)c4n3)cc2F)CC1.

What is the InChIKey of N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

The InChIKey is GXOCUXHWKFSXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN7O2S/c1-29(2,3)40(38,39)35-24-6-5-7-25(16-24)37-15-10-20-18-32-28(34-27(20)37)33-23-9-8-21(26(30)17-23)19-36-13-11-22(31-4)12-14-36/h5-10,15-18,22,31,35H,11-14,19H2,1-4H3,(H,32,33,34).

What are the key properties of N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide?

N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 565.72 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-fluoro-4-[[4-(methylamino)piperidin-1-yl]methyl]anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 153465741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).