[3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate

C24H35FN8O2 — CID 174716617

About [3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate

[3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174716617) has the molecular formula C24H35FN8O2 and a molecular weight of 486.60 g/mol. Its IUPAC name is [3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate
• PubChem CID: 174716617
• Molecular Formula: C24H35FN8O2
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.29
• IUPAC Name: [3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate
• SMILES: CN1CCN(c2ccc(Nc3ncc(F)c(NC4CCCN(OC(=O)C(C)(C)C)C4)n3)cn2)CC1
• InChI: InChI=1S/C24H35FN8O2/c1-24(2,3)22(34)35-33-9-5-6-18(16-33)28-21-19(25)15-27-23(30-21)29-17-7-8-20(26-14-17)32-12-10-31(4)11-13-32/h7-8,14-15,18H,5-6,9-13,16H2,1-4H3,(H2,27,28,29,30)
• InChIKey: GSGMDJYJQNJNQM-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate?

The IUPAC name of [3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174716617) is [3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate is CN1CCN(c2ccc(Nc3ncc(F)c(NC4CCCN(OC(=O)C(C)(C)C)C4)n3)cn2)CC1.

What is the InChIKey of [3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate?

The InChIKey is GSGMDJYJQNJNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN8O2/c1-24(2,3)22(34)35-33-9-5-6-18(16-33)28-21-19(25)15-27-23(30-21)29-17-7-8-20(26-14-17)32-12-10-31(4)11-13-32/h7-8,14-15,18H,5-6,9-13,16H2,1-4H3,(H2,27,28,29,30).

What are the key properties of [3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate?

[3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 486.60 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-fluoro-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]amino]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174716617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).