2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid

C23H29ClFN7O2S — CID 155671589

About 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid

2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid (PubChem CID 155671589) has the molecular formula C23H29ClFN7O2S and a molecular weight of 522.05 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid
• PubChem CID: 155671589
• Molecular Formula: C23H29ClFN7O2S
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.18
• IUPAC Name: 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid
• SMILES: Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(C)CS(=O)O)CC4)cc3F)ncc2Cl)n[nH]1
• InChI: InChI=1S/C23H29ClFN7O2S/c1-13-8-20(27-23-26-11-18(24)22(29-23)28-21-9-14(2)30-31-21)19(25)10-17(13)16-4-6-32(7-5-16)15(3)12-35(33)34/h8-11,15-16H,4-7,12H2,1-3H3,(H,33,34)(H3,26,27,28,29,30,31)
• InChIKey: UJMYFQDYKJUMID-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 119.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid?

The IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid (CID 155671589) is 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid.

What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid?

The canonical SMILES for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(C)CS(=O)O)CC4)cc3F)ncc2Cl)n[nH]1.

What is the InChIKey of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid?

The InChIKey is UJMYFQDYKJUMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN7O2S/c1-13-8-20(27-23-26-11-18(24)22(29-23)28-21-9-14(2)30-31-21)19(25)10-17(13)16-4-6-32(7-5-16)15(3)12-35(33)34/h8-11,15-16H,4-7,12H2,1-3H3,(H,33,34)(H3,26,27,28,29,30,31).

What are the key properties of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid?

2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid has a molecular weight of 522.05 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid is sourced from PubChem (CID 155671589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).