4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid

C26H32FN7O3 — CID 121375440

About 4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid

4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid (PubChem CID 121375440) has the molecular formula C26H32FN7O3 and a molecular weight of 509.59 g/mol. Its IUPAC name is 4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid
• PubChem CID: 121375440
• Molecular Formula: C26H32FN7O3
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.26
• IUPAC Name: 4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid
• SMILES: C=CC(=O)N1CCCC(Nc2nc(Nc3ccc4c(c3)CN(C3CCN(C(=O)O)CC3)C4)ncc2F)C1
• InChI: InChI=1S/C26H32FN7O3/c1-2-23(35)33-9-3-4-20(16-33)29-24-22(27)13-28-25(31-24)30-19-6-5-17-14-34(15-18(17)12-19)21-7-10-32(11-8-21)26(36)37/h2,5-6,12-13,20-21H,1,3-4,7-11,14-16H2,(H,36,37)(H2,28,29,30,31)
• InChIKey: VCIMFJRPPAZAQN-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
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 4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid (CID 121375440) is 4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid is C=CC(=O)N1CCCC(Nc2nc(Nc3ccc4c(c3)CN(C3CCN(C(=O)O)CC3)C4)ncc2F)C1.

What is the InChIKey of 4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid?

The InChIKey is VCIMFJRPPAZAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O3/c1-2-23(35)33-9-3-4-20(16-33)29-24-22(27)13-28-25(31-24)30-19-6-5-17-14-34(15-18(17)12-19)21-7-10-32(11-8-21)26(36)37/h2,5-6,12-13,20-21H,1,3-4,7-11,14-16H2,(H,36,37)(H2,28,29,30,31).

What are the key properties of 4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid?

4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 509.59 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[5-fluoro-4-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 121375440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).