tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide

C63H90F2IN14O7- — CID 157264969

About tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide

tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide (PubChem CID 157264969) has the molecular formula C63H90F2IN14O7- and a molecular weight of 1320.40 g/mol. Its IUPAC name is tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide
• PubChem CID: 157264969
• Molecular Formula: C63H90F2IN14O7-
• Molecular Weight: 1320.40 g/mol
• Exact Mass: 1319.61
• IUPAC Name: tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide
• SMILES: C.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(CC3CCN(C(=O)OC(C)(C)C)CC3)C4)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CNC4)ncc2F)C1.COC1CCN(C(=O)OC(C)(C)C)CC1.[I-]
• InChI: InChI=1S/C31H42FN7O3.C20H23FN6O.C11H21NO3.CH4.HI/c1-5-27(40)39-12-6-7-25(20-39)34-28-26(32)16-33-29(36-28)35-24-9-8-22-18-37(19-23(22)15-24)17-21-10-13-38(14-11-21)30(41)42-31(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;1-11(2,3)15-10(13)12-7-5-9(14-4)6-8-12;;/h5,8-9,15-16,21,25H,1,6-7,10-14,17-20H2,2-4H3,(H2,33,34,35,36);2,5-6,8,11,16,22H,1,3-4,7,9-10,12H2,(H2,23,24,25,26);9H,5-8H2,1-4H3;1H4;1H/p-1/t25-;16-;;;/m11.../s1
• InChIKey: VKMSXUDVMKGHFM-DNQUCJETSA-M
• XLogP: 7.13
• TPSA: 223.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.40
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide?

The IUPAC name of tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide (CID 157264969) is tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide.

What is the SMILES notation for tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide?

The canonical SMILES for tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide is C.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(CC3CCN(C(=O)OC(C)(C)C)CC3)C4)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CNC4)ncc2F)C1.COC1CCN(C(=O)OC(C)(C)C)CC1.[I-].

What is the InChIKey of tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide?

The InChIKey is VKMSXUDVMKGHFM-DNQUCJETSA-M. The full InChI is InChI=1S/C31H42FN7O3.C20H23FN6O.C11H21NO3.CH4.HI/c1-5-27(40)39-12-6-7-25(20-39)34-28-26(32)16-33-29(36-28)35-24-9-8-22-18-37(19-23(22)15-24)17-21-10-13-38(14-11-21)30(41)42-31(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;1-11(2,3)15-10(13)12-7-5-9(14-4)6-8-12;;/h5,8-9,15-16,21,25H,1,6-7,10-14,17-20H2,2-4H3,(H2,33,34,35,36);2,5-6,8,11,16,22H,1,3-4,7,9-10,12H2,(H2,23,24,25,26);9H,5-8H2,1-4H3;1H4;1H/p-1/t25-;16-;;;/m11.../s1.

What are the key properties of tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide?

tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide has a molecular weight of 1320.40 g/mol, XLogP of 7.13, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-methoxypiperidine-1-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;methane;iodide is sourced from PubChem (CID 157264969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).