[4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol

C29H34F2N8O2S — CID 67109835

About [4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol

[4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol (PubChem CID 67109835) has the molecular formula C29H34F2N8O2S and a molecular weight of 596.71 g/mol. Its IUPAC name is [4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol.

Molecular Properties

• Compound Name: [4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol
• PubChem CID: 67109835
• Molecular Formula: C29H34F2N8O2S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.25
• IUPAC Name: [4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol
• SMILES: Cc1cc(Nc2ncc3ccn(-c4cc(F)c(C(O)(O)N5CCSCC5)c(F)c4)c3n2)cnc1N1C[C@@H](C)N[C@@H](C)C1
• InChI: InChI=1S/C29H34F2N8O2S/c1-17-10-21(14-32-26(17)37-15-18(2)34-19(3)16-37)35-28-33-13-20-4-5-39(27(20)36-28)22-11-23(30)25(24(31)12-22)29(40,41)38-6-8-42-9-7-38/h4-5,10-14,18-19,34,40-41H,6-9,15-16H2,1-3H3,(H,33,35,36)/t18-,19+
• InChIKey: OTZSFJXTPJYURE-KDURUIRLSA-N
• XLogP: 3.48
• TPSA: 114.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol (CID 67109835) is [4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol.

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

The canonical SMILES for [4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol is Cc1cc(Nc2ncc3ccn(-c4cc(F)c(C(O)(O)N5CCSCC5)c(F)c4)c3n2)cnc1N1C[C@@H](C)N[C@@H](C)C1.

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

The InChIKey is OTZSFJXTPJYURE-KDURUIRLSA-N. The full InChI is InChI=1S/C29H34F2N8O2S/c1-17-10-21(14-32-26(17)37-15-18(2)34-19(3)16-37)35-28-33-13-20-4-5-39(27(20)36-28)22-11-23(30)25(24(31)12-22)29(40,41)38-6-8-42-9-7-38/h4-5,10-14,18-19,34,40-41H,6-9,15-16H2,1-3H3,(H,33,35,36)/t18-,19+.

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

[4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol has a molecular weight of 596.71 g/mol, XLogP of 3.48, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol is sourced from PubChem (CID 67109835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).