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

C24H29FN6O2 — CID 121375468

About 1-[(3R)-3-[[5-fluoro-2-[[2-(oxetan-3-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-(oxetan-3-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 121375468) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-fluoro-2-[[2-(oxetan-3-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-(oxetan-3-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 121375468
• Molecular Formula: C24H29FN6O2
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.23
• IUPAC Name: 1-[(3R)-3-[[5-fluoro-2-[[2-(oxetan-3-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(CC3COC3)C4)ncc2F)C1
• InChI: InChI=1S/C24H29FN6O2/c1-2-22(32)31-7-3-4-20(13-31)27-23-21(25)9-26-24(29-23)28-19-6-5-17-11-30(12-18(17)8-19)10-16-14-33-15-16/h2,5-6,8-9,16,20H,1,3-4,7,10-15H2,(H2,26,27,28,29)/t20-/m1/s1
• InChIKey: CMTDQRHGKABQOH-HXUWFJFHSA-N
• XLogP: 2.91
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	2.91
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-(oxetan-3-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-(oxetan-3-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 121375468) is 1-[(3R)-3-[[5-fluoro-2-[[2-(oxetan-3-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-(oxetan-3-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-(oxetan-3-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(CC3COC3)C4)ncc2F)C1.

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

The InChIKey is CMTDQRHGKABQOH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-2-22(32)31-7-3-4-20(13-31)27-23-21(25)9-26-24(29-23)28-19-6-5-17-11-30(12-18(17)8-19)10-16-14-33-15-16/h2,5-6,8-9,16,20H,1,3-4,7,10-15H2,(H2,26,27,28,29)/t20-/m1/s1.

What are the key properties of 1-[(3R)-3-[[5-fluoro-2-[[2-(oxetan-3-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-(oxetan-3-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 452.53 g/mol, XLogP of 2.91, 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-(oxetan-3-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121375468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).