tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide

C45H54F2IN12O4- — CID 159228586

About tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide

tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide (PubChem CID 159228586) has the molecular formula C45H54F2IN12O4- and a molecular weight of 991.91 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;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide.

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;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide
• PubChem CID: 159228586
• Molecular Formula: C45H54F2IN12O4-
• Molecular Weight: 991.91 g/mol
• Exact Mass: 991.34
• 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;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)C4)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CNC4)ncc2F)C1.[I-]
• InChI: InChI=1S/C25H31FN6O3.C20H23FN6O.HI/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;1-2-18(28)27-7-3-4-16(12-27)24-19-17(21)11-23-20(26-19)25-15-6-5-13-9-22-10-14(13)8-15;/h5,8-9,11-12,19H,1,6-7,10,13-15H2,2-4H3,(H2,27,28,29,30);2,5-6,8,11,16,22H,1,3-4,7,9-10,12H2,(H2,23,24,25,26);1H/p-1/t19-;16-;/m11./s1
• InChIKey: GZXYVQFFJFEBPA-BOCNSDDNSA-M
• XLogP: 3.75
• TPSA: 181.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.91
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide?

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;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide (CID 159228586) is tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide.

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;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide?

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;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide is C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)C4)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CNC4)ncc2F)C1.[I-].

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;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide?

The InChIKey is GZXYVQFFJFEBPA-BOCNSDDNSA-M. The full InChI is InChI=1S/C25H31FN6O3.C20H23FN6O.HI/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;1-2-18(28)27-7-3-4-16(12-27)24-19-17(21)11-23-20(26-19)25-15-6-5-13-9-22-10-14(13)8-15;/h5,8-9,11-12,19H,1,6-7,10,13-15H2,2-4H3,(H2,27,28,29,30);2,5-6,8,11,16,22H,1,3-4,7,9-10,12H2,(H2,23,24,25,26);1H/p-1/t19-;16-;/m11./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;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide?

tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide has a molecular weight of 991.91 g/mol, XLogP of 3.75, 10 rotatable bonds, 5 hydrogen bond donors, and 13 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;1-[(3R)-3-[[2-(2,3-dihydro-1H-isoindol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;iodide is sourced from PubChem (CID 159228586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).