tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate

C25H31FN6O3 — CID 121375568

About tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 121375568) has the molecular formula C25H31FN6O3 and a molecular weight of 482.56 g/mol. Its IUPAC name is tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 121375568
• Molecular Formula: C25H31FN6O3
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.24
• IUPAC Name: tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)C4)ncc2F)C1
• InChI: InChI=1S/C25H31FN6O3/c1-5-21(33)31-10-6-7-19(15-31)28-22-20(26)12-27-23(30-22)29-18-9-8-16-13-32(14-17(16)11-18)24(34)35-25(2,3)4/h5,8-9,11-12,19H,1,6-7,10,13-15H2,2-4H3,(H2,27,28,29,30)/t19-/m1/s1
• InChIKey: KKXCCWVWUDOQCW-LJQANCHMSA-N
• XLogP: 4.20
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	4.20
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 tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate (CID 121375568) is tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)C4)ncc2F)C1.

What is the InChIKey of tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is KKXCCWVWUDOQCW-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31FN6O3/c1-5-21(33)31-10-6-7-19(15-31)28-22-20(26)12-27-23(30-22)29-18-9-8-16-13-32(14-17(16)11-18)24(34)35-25(2,3)4/h5,8-9,11-12,19H,1,6-7,10,13-15H2,2-4H3,(H2,27,28,29,30)/t19-/m1/s1.

What are the key properties of tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate?

tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 121375568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).