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

C26H33FN6O2 — CID 121375391

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

1-[(3R)-3-[[5-fluoro-2-[[2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 121375391) has the molecular formula C26H33FN6O2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-fluoro-2-[[2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[5-fluoro-2-[[2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 121375391
• Molecular Formula: C26H33FN6O2
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.26
• IUPAC Name: 1-[(3R)-3-[[5-fluoro-2-[[2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(CC3CCOCC3)C4)ncc2F)C1
• InChI: InChI=1S/C26H33FN6O2/c1-2-24(34)33-9-3-4-22(17-33)29-25-23(27)13-28-26(31-25)30-21-6-5-19-15-32(16-20(19)12-21)14-18-7-10-35-11-8-18/h2,5-6,12-13,18,22H,1,3-4,7-11,14-17H2,(H2,28,29,30,31)/t22-/m1/s1
• InChIKey: OGKGJXMGOVMANC-JOCHJYFZSA-N
• XLogP: 3.69
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	3.69
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-[(3R)-3-[[5-fluoro-2-[[2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[[5-fluoro-2-[[2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 121375391) is 1-[(3R)-3-[[5-fluoro-2-[[2-(oxan-4-ylmethyl)-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-[(3R)-3-[[5-fluoro-2-[[2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[[5-fluoro-2-[[2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(CC3CCOCC3)C4)ncc2F)C1.

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

The InChIKey is OGKGJXMGOVMANC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33FN6O2/c1-2-24(34)33-9-3-4-22(17-33)29-25-23(27)13-28-26(31-25)30-21-6-5-19-15-32(16-20(19)12-21)14-18-7-10-35-11-8-18/h2,5-6,12-13,18,22H,1,3-4,7-11,14-17H2,(H2,28,29,30,31)/t22-/m1/s1.

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

1-[(3R)-3-[[5-fluoro-2-[[2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 480.59 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[5-fluoro-2-[[2-(oxan-4-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121375391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).