1-[(3R)-3-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C113H137F5N30O6 — CID 157266882

About 1-[(3R)-3-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 157266882) has the molecular formula C113H137F5N30O6 and a molecular weight of 2109.55 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-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-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 157266882
• Molecular Formula: C113H137F5N30O6
• Molecular Weight: 2109.55 g/mol
• Exact Mass: 2108.14
• IUPAC Name: 1-[(3R)-3-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(Nc3nc(Nc4ccc5c(c4)CN(C)C5)ncc3F)C2)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(C(C)(C)C)C4)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(CC3CC3)C4)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(CCO)C4)ncc2F)C1.[2H]C([2H])([2H])N1Cc2ccc(Nc3ncc(F)c(N[C@@H]4CCCN(C(=O)C=C)C4)n3)cc2C1
• InChI: InChI=1S/C24H29FN6O.C24H31FN6O.C22H27FN6O2.C22H25FN6O.C21H25FN6O/c1-2-22(32)31-9-3-4-20(15-31)27-23-21(25)11-26-24(29-23)28-19-8-7-17-13-30(12-16-5-6-16)14-18(17)10-19;1-5-21(32)30-10-6-7-19(15-30)27-22-20(25)12-26-23(29-22)28-18-9-8-16-13-31(24(2,3)4)14-17(16)11-18;1-2-20(31)29-7-3-4-18(14-29)25-21-19(23)11-24-22(27-21)26-17-6-5-15-12-28(8-9-30)13-16(15)10-17;1-3-19(30)29-12-22(13-29)7-17(8-22)25-20-18(23)9-24-21(27-20)26-16-5-4-14-10-28(2)11-15(14)6-16;1-3-19(29)28-8-4-5-17(13-28)24-20-18(22)10-23-21(26-20)25-16-7-6-14-11-27(2)12-15(14)9-16/h2,7-8,10-11,16,20H,1,3-6,9,12-15H2,(H2,26,27,28,29);5,8-9,11-12,19H,1,6-7,10,13-15H2,2-4H3,(H2,26,27,28,29);2,5-6,10-11,18,30H,1,3-4,7-9,12-14H2,(H2,24,25,26,27);3-6,9,17H,1,7-8,10-13H2,2H3,(H2,24,25,26,27);3,6-7,9-10,17H,1,4-5,8,11-13H2,2H3,(H2,23,24,25,26)/t20-;19-;18-;;17-/m111.1/s1/i;;;;2D3
• InChIKey: AYCCOBUBJINUAN-YPLVLRNVSA-N
• XLogP: 15.78
• TPSA: 387.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2109.55
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

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-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-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-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 157266882) is 1-[(3R)-3-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-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-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-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-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(Nc3nc(Nc4ccc5c(c4)CN(C)C5)ncc3F)C2)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(C(C)(C)C)C4)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(CC3CC3)C4)ncc2F)C1.C=CC(=O)N1CCC[C@@H](Nc2nc(Nc3ccc4c(c3)CN(CCO)C4)ncc2F)C1.[2H]C([2H])([2H])N1Cc2ccc(Nc3ncc(F)c(N[C@@H]4CCCN(C(=O)C=C)C4)n3)cc2C1.

What is the InChIKey of 1-[(3R)-3-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is AYCCOBUBJINUAN-YPLVLRNVSA-N. The full InChI is InChI=1S/C24H29FN6O.C24H31FN6O.C22H27FN6O2.C22H25FN6O.C21H25FN6O/c1-2-22(32)31-9-3-4-20(15-31)27-23-21(25)11-26-24(29-23)28-19-8-7-17-13-30(12-16-5-6-16)14-18(17)10-19;1-5-21(32)30-10-6-7-19(15-30)27-22-20(25)12-26-23(29-22)28-18-9-8-16-13-31(24(2,3)4)14-17(16)11-18;1-2-20(31)29-7-3-4-18(14-29)25-21-19(23)11-24-22(27-21)26-17-6-5-15-12-28(8-9-30)13-16(15)10-17;1-3-19(30)29-12-22(13-29)7-17(8-22)25-20-18(23)9-24-21(27-20)26-16-5-4-14-10-28(2)11-15(14)6-16;1-3-19(29)28-8-4-5-17(13-28)24-20-18(22)10-23-21(26-20)25-16-7-6-14-11-27(2)12-15(14)9-16/h2,7-8,10-11,16,20H,1,3-6,9,12-15H2,(H2,26,27,28,29);5,8-9,11-12,19H,1,6-7,10,13-15H2,2-4H3,(H2,26,27,28,29);2,5-6,10-11,18,30H,1,3-4,7-9,12-14H2,(H2,24,25,26,27);3-6,9,17H,1,7-8,10-13H2,2H3,(H2,24,25,26,27);3,6-7,9-10,17H,1,4-5,8,11-13H2,2H3,(H2,23,24,25,26)/t20-;19-;18-;;17-/m111.1/s1/i;;;;2D3.

What are the key properties of 1-[(3R)-3-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 2109.55 g/mol, XLogP of 15.78, 30 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[2-[(2-tert-butyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[2-[[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(2-hydroxyethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;1-[(3R)-3-[[5-fluoro-2-[[2-(trideuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157266882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).