N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide

C23H25FN8O3S — CID 164612952

About N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide

N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide (PubChem CID 164612952) has the molecular formula C23H25FN8O3S and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide
• PubChem CID: 164612952
• Molecular Formula: C23H25FN8O3S
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.18
• IUPAC Name: N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1cccc(Nc2nc(NCc3cccnc3N(C)S(C)(=O)=O)c3c(F)c[nH]c3n2)c1
• InChI: InChI=1S/C23H25FN8O3S/c1-14(33)26-11-15-6-4-8-17(10-15)29-23-30-20(19-18(24)13-28-21(19)31-23)27-12-16-7-5-9-25-22(16)32(2)36(3,34)35/h4-10,13H,11-12H2,1-3H3,(H,26,33)(H3,27,28,29,30,31)
• InChIKey: DBLRTDCUSXBBCT-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 145.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide?

The IUPAC name of N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide (CID 164612952) is N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide.

What is the SMILES notation for N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide?

The canonical SMILES for N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide is CC(=O)NCc1cccc(Nc2nc(NCc3cccnc3N(C)S(C)(=O)=O)c3c(F)c[nH]c3n2)c1.

What is the InChIKey of N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide?

The InChIKey is DBLRTDCUSXBBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O3S/c1-14(33)26-11-15-6-4-8-17(10-15)29-23-30-20(19-18(24)13-28-21(19)31-23)27-12-16-7-5-9-25-22(16)32(2)36(3,34)35/h4-10,13H,11-12H2,1-3H3,(H,26,33)(H3,27,28,29,30,31).

What are the key properties of N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide?

N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide has a molecular weight of 512.57 g/mol, XLogP of 2.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methyl]acetamide is sourced from PubChem (CID 164612952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).