4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one

C29H32F2N8O2 — CID 67109808

About 4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one

4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one (PubChem CID 67109808) has the molecular formula C29H32F2N8O2 and a molecular weight of 562.63 g/mol. Its IUPAC name is 4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one.

Molecular Properties

• Compound Name: 4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one
• PubChem CID: 67109808
• Molecular Formula: C29H32F2N8O2
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.26
• IUPAC Name: 4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one
• SMILES: Cc1cc(Nc2ncc3ccn(-c4cc(F)c(CN5CCOCC5=O)c(F)c4)c3n2)cnc1N1CC(C)NC(C)C1
• InChI: InChI=1S/C29H32F2N8O2/c1-17-8-21(12-32-27(17)38-13-18(2)34-19(3)14-38)35-29-33-11-20-4-5-39(28(20)36-29)22-9-24(30)23(25(31)10-22)15-37-6-7-41-16-26(37)40/h4-5,8-12,18-19,34H,6-7,13-16H2,1-3H3,(H,33,35,36)
• InChIKey: QPXPVWVSNZRZMF-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one?

The IUPAC name of 4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one (CID 67109808) is 4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one.

What is the SMILES notation for 4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one?

The canonical SMILES for 4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one is Cc1cc(Nc2ncc3ccn(-c4cc(F)c(CN5CCOCC5=O)c(F)c4)c3n2)cnc1N1CC(C)NC(C)C1.

What is the InChIKey of 4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one?

The InChIKey is QPXPVWVSNZRZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O2/c1-17-8-21(12-32-27(17)38-13-18(2)34-19(3)14-38)35-29-33-11-20-4-5-39(28(20)36-29)22-9-24(30)23(25(31)10-22)15-37-6-7-41-16-26(37)40/h4-5,8-12,18-19,34H,6-7,13-16H2,1-3H3,(H,33,35,36).

What are the key properties of 4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one?

4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one has a molecular weight of 562.63 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[[6-(3,5-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]methyl]morpholin-3-one is sourced from PubChem (CID 67109808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).