1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C25H33FN6O — CID 121375498

About 1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 121375498) has the molecular formula C25H33FN6O and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 121375498
• Molecular Formula: C25H33FN6O
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.27
• IUPAC Name: 1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(Nc2nc(Nc3ccc4c(c3)CN(CC(C)(C)C)C4)ncc2F)C1
• InChI: InChI=1S/C25H33FN6O/c1-5-22(33)32-10-6-7-20(15-32)28-23-21(26)12-27-24(30-23)29-19-9-8-17-13-31(14-18(17)11-19)16-25(2,3)4/h5,8-9,11-12,20H,1,6-7,10,13-16H2,2-4H3,(H2,27,28,29,30)
• InChIKey: FBESIJCPFNHJHX-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 121375498) is 1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2nc(Nc3ccc4c(c3)CN(CC(C)(C)C)C4)ncc2F)C1.

What is the InChIKey of 1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is FBESIJCPFNHJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O/c1-5-22(33)32-10-6-7-20(15-32)28-23-21(26)12-27-24(30-23)29-19-9-8-17-13-31(14-18(17)11-19)16-25(2,3)4/h5,8-9,11-12,20H,1,6-7,10,13-16H2,2-4H3,(H2,27,28,29,30).

What are the key properties of 1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 452.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[[2-(2,2-dimethylpropyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121375498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).