1-[3-[[5-fluoro-2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C26H26F2N6O — CID 121375378

About 1-[3-[[5-fluoro-2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[5-fluoro-2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 121375378) has the molecular formula C26H26F2N6O and a molecular weight of 476.53 g/mol. Its IUPAC name is 1-[3-[[5-fluoro-2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[5-fluoro-2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 121375378
• Molecular Formula: C26H26F2N6O
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: 1-[3-[[5-fluoro-2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(Nc2nc(Nc3ccc4c(c3)CN(c3ccc(F)cc3)C4)ncc2F)C1
• InChI: InChI=1S/C26H26F2N6O/c1-2-24(35)33-11-3-4-21(16-33)30-25-23(28)13-29-26(32-25)31-20-8-5-17-14-34(15-18(17)12-20)22-9-6-19(27)7-10-22/h2,5-10,12-13,21H,1,3-4,11,14-16H2,(H2,29,30,31,32)
• InChIKey: NJGKVWDUGHDEDT-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	4.61
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-[[5-fluoro-2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[5-fluoro-2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 121375378) is 1-[3-[[5-fluoro-2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[[5-fluoro-2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2nc(Nc3ccc4c(c3)CN(c3ccc(F)cc3)C4)ncc2F)C1.

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

The InChIKey is NJGKVWDUGHDEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O/c1-2-24(35)33-11-3-4-21(16-33)30-25-23(28)13-29-26(32-25)31-20-8-5-17-14-34(15-18(17)12-20)22-9-6-19(27)7-10-22/h2,5-10,12-13,21H,1,3-4,11,14-16H2,(H2,29,30,31,32).

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

1-[3-[[5-fluoro-2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 476.53 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-fluoro-2-[[2-(4-fluorophenyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121375378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).