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

C22H23FN8O3S — CID 164612150

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

N-[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 164612150) has the molecular formula C22H23FN8O3S and a molecular weight of 498.54 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]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]acetamide
• PubChem CID: 164612150
• Molecular Formula: C22H23FN8O3S
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.16
• IUPAC Name: N-[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(Nc2nc(NCc3cccnc3N(C)S(C)(=O)=O)c3c(F)c[nH]c3n2)c1
• InChI: InChI=1S/C22H23FN8O3S/c1-13(32)27-15-7-4-8-16(10-15)28-22-29-19(18-17(23)12-26-20(18)30-22)25-11-14-6-5-9-24-21(14)31(2)35(3,33)34/h4-10,12H,11H2,1-3H3,(H,27,32)(H3,25,26,28,29,30)
• InChIKey: MQPQZBNTSLSQHG-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 145.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	3.20
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]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]acetamide (CID 164612150) is N-[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]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]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]acetamide is CC(=O)Nc1cccc(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]acetamide?

The InChIKey is MQPQZBNTSLSQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN8O3S/c1-13(32)27-15-7-4-8-16(10-15)28-22-29-19(18-17(23)12-26-20(18)30-22)25-11-14-6-5-9-24-21(14)31(2)35(3,33)34/h4-10,12H,11H2,1-3H3,(H,27,32)(H3,25,26,28,29,30).

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]acetamide?

N-[3-[[5-fluoro-4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 498.54 g/mol, XLogP of 3.20, 8 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]acetamide is sourced from PubChem (CID 164612150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).