1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one

C106H128F4N26O12 — CID 157150817

About 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one

1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one (PubChem CID 157150817) has the molecular formula C106H128F4N26O12 and a molecular weight of 2034.35 g/mol. Its IUPAC name is 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one
• PubChem CID: 157150817
• Molecular Formula: C106H128F4N26O12
• Molecular Weight: 2034.35 g/mol
• Exact Mass: 2033.01
• IUPAC Name: 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one
• SMILES: CCCC(=O)c1cc(N2CCC(c3ccc4ncc(-c5ccn(C)c5)nc4c3)CC2)nc(OCC(C)F)n1.CCOc1nc(C(=O)NC2CCC2)cc(N2CCC(c3nc(C(N)=O)ccc3OCCN(C)C)CC2)n1.Cc1cnc(C2CCN(c3cc(C(=O)CC45CC(C4)C5)nc(OC[C@H]4C[C@H]4C#N)n3)CC2)nc1C(N)=O.N#CC1(COc2nc(C(=O)CCC(F)(F)F)cc(N3CCC(COc4cccnc4N)CC3)n2)CC1
• InChI: InChI=1S/C29H33FN6O2.C27H31N7O3.C26H37N7O4.C24H27F3N6O3/c1-4-5-27(37)25-15-28(34-29(33-25)38-18-19(2)30)36-12-9-20(10-13-36)21-6-7-23-24(14-21)32-26(16-31-23)22-8-11-35(3)17-22;1-15-13-30-25(33-23(15)24(29)36)17-2-4-34(5-3-17)22-7-20(21(35)11-27-8-16(9-27)10-27)31-26(32-22)37-14-19-6-18(19)12-28;1-4-36-26-30-20(25(35)28-18-6-5-7-18)16-22(31-26)33-12-10-17(11-13-33)23-21(37-15-14-32(2)3)9-8-19(29-23)24(27)34;25-24(26,27)6-3-18(34)17-12-20(32-22(31-17)36-15-23(14-28)7-8-23)33-10-4-16(5-11-33)13-35-19-2-1-9-30-21(19)29/h6-8,11,14-17,19-20H,4-5,9-10,12-13,18H2,1-3H3;7,13,16-19H,2-6,8-11,14H2,1H3,(H2,29,36);8-9,16-18H,4-7,10-15H2,1-3H3,(H2,27,34)(H,28,35);1-2,9,12,16H,3-8,10-11,13,15H2,(H2,29,30)/t;16?,18-,19+,27?;;/m.0../s1
• InChIKey: ALFUONBDQQUYLG-KBVDBNQVSA-N
• XLogP: 14.43
• TPSA: 497.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 39
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.35
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one?

The IUPAC name of 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one (CID 157150817) is 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one.

What is the SMILES notation for 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one?

The canonical SMILES for 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one is CCCC(=O)c1cc(N2CCC(c3ccc4ncc(-c5ccn(C)c5)nc4c3)CC2)nc(OCC(C)F)n1.CCOc1nc(C(=O)NC2CCC2)cc(N2CCC(c3nc(C(N)=O)ccc3OCCN(C)C)CC2)n1.Cc1cnc(C2CCN(c3cc(C(=O)CC45CC(C4)C5)nc(OC[C@H]4C[C@H]4C#N)n3)CC2)nc1C(N)=O.N#CC1(COc2nc(C(=O)CCC(F)(F)F)cc(N3CCC(COc4cccnc4N)CC3)n2)CC1.

What is the InChIKey of 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one?

The InChIKey is ALFUONBDQQUYLG-KBVDBNQVSA-N. The full InChI is InChI=1S/C29H33FN6O2.C27H31N7O3.C26H37N7O4.C24H27F3N6O3/c1-4-5-27(37)25-15-28(34-29(33-25)38-18-19(2)30)36-12-9-20(10-13-36)21-6-7-23-24(14-21)32-26(16-31-23)22-8-11-35(3)17-22;1-15-13-30-25(33-23(15)24(29)36)17-2-4-34(5-3-17)22-7-20(21(35)11-27-8-16(9-27)10-27)31-26(32-22)37-14-19-6-18(19)12-28;1-4-36-26-30-20(25(35)28-18-6-5-7-18)16-22(31-26)33-12-10-17(11-13-33)23-21(37-15-14-32(2)3)9-8-19(29-23)24(27)34;25-24(26,27)6-3-18(34)17-12-20(32-22(31-17)36-15-23(14-28)7-8-23)33-10-4-16(5-11-33)13-35-19-2-1-9-30-21(19)29/h6-8,11,14-17,19-20H,4-5,9-10,12-13,18H2,1-3H3;7,13,16-19H,2-6,8-11,14H2,1H3,(H2,29,36);8-9,16-18H,4-7,10-15H2,1-3H3,(H2,27,34)(H,28,35);1-2,9,12,16H,3-8,10-11,13,15H2,(H2,29,30)/t;16?,18-,19+,27?;;/m.0../s1.

What are the key properties of 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one?

1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one has a molecular weight of 2034.35 g/mol, XLogP of 14.43, 39 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;2-[1-[6-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidin-4-yl]piperidin-4-yl]-5-methylpyrimidine-4-carboxamide;6-[4-[6-carbamoyl-3-[2-(dimethylamino)ethoxy]-2-pyridinyl]piperidin-1-yl]-N-cyclobutyl-2-ethoxypyrimidine-4-carboxamide;1-[2-(2-fluoropropoxy)-6-[4-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]piperidin-1-yl]pyrimidin-4-yl]butan-1-one is sourced from PubChem (CID 157150817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).