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

C27H34FN7O2 — CID 121375458

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

1-[3-[[2-[[2-(1-acetylpiperidin-4-yl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 121375458) has the molecular formula C27H34FN7O2 and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-[3-[[2-[[2-(1-acetylpiperidin-4-yl)-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-(1-acetylpiperidin-4-yl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 121375458
• Molecular Formula: C27H34FN7O2
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.28
• IUPAC Name: 1-[3-[[2-[[2-(1-acetylpiperidin-4-yl)-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(C3CCN(C(C)=O)CC3)C4)ncc2F)C1
• InChI: InChI=1S/C27H34FN7O2/c1-3-25(37)34-10-4-5-22(17-34)30-26-24(28)14-29-27(32-26)31-21-7-6-19-15-35(16-20(19)13-21)23-8-11-33(12-9-23)18(2)36/h3,6-7,13-14,22-23H,1,4-5,8-12,15-17H2,2H3,(H2,29,30,31,32)
• InChIKey: NIBSGQWNBKVTHX-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1-acetylpiperidin-4-yl)-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-(1-acetylpiperidin-4-yl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 121375458) is 1-[3-[[2-[[2-(1-acetylpiperidin-4-yl)-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-(1-acetylpiperidin-4-yl)-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-(1-acetylpiperidin-4-yl)-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(C3CCN(C(C)=O)CC3)C4)ncc2F)C1.

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

The InChIKey is NIBSGQWNBKVTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O2/c1-3-25(37)34-10-4-5-22(17-34)30-26-24(28)14-29-27(32-26)31-21-7-6-19-15-35(16-20(19)13-21)23-8-11-33(12-9-23)18(2)36/h3,6-7,13-14,22-23H,1,4-5,8-12,15-17H2,2H3,(H2,29,30,31,32).

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

1-[3-[[2-[[2-(1-acetylpiperidin-4-yl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 507.61 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[[2-(1-acetylpiperidin-4-yl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121375458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).