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

C26H34FN7O — CID 121375417

About 1-[(3R)-3-[[5-fluoro-2-[[2-(piperidin-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-(piperidin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 121375417) has the molecular formula C26H34FN7O and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-fluoro-2-[[2-(piperidin-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-(piperidin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 121375417
• Molecular Formula: C26H34FN7O
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.28
• IUPAC Name: 1-[(3R)-3-[[5-fluoro-2-[[2-(piperidin-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(CC3CCNCC3)C4)ncc2F)C1
• InChI: InChI=1S/C26H34FN7O/c1-2-24(35)34-11-3-4-22(17-34)30-25-23(27)13-29-26(32-25)31-21-6-5-19-15-33(16-20(19)12-21)14-18-7-9-28-10-8-18/h2,5-6,12-13,18,22,28H,1,3-4,7-11,14-17H2,(H2,29,30,31,32)/t22-/m1/s1
• InChIKey: KUYSWHMCFLJRCM-JOCHJYFZSA-N
• XLogP: 3.26
• TPSA: 85.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	3.26
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 1-[(3R)-3-[[5-fluoro-2-[[2-(piperidin-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-(piperidin-4-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 121375417) is 1-[(3R)-3-[[5-fluoro-2-[[2-(piperidin-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-(piperidin-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-(piperidin-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(CC3CCNCC3)C4)ncc2F)C1.

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

The InChIKey is KUYSWHMCFLJRCM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34FN7O/c1-2-24(35)34-11-3-4-22(17-34)30-25-23(27)13-29-26(32-25)31-21-6-5-19-15-33(16-20(19)12-21)14-18-7-9-28-10-8-18/h2,5-6,12-13,18,22,28H,1,3-4,7-11,14-17H2,(H2,29,30,31,32)/t22-/m1/s1.

What are the key properties of 1-[(3R)-3-[[5-fluoro-2-[[2-(piperidin-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-(piperidin-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 479.60 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[5-fluoro-2-[[2-(piperidin-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 121375417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).