2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane

C103H138F12N28O14 — CID 159138611

About 2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane

2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane (PubChem CID 159138611) has the molecular formula C103H138F12N28O14 and a molecular weight of 2220.39 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane.

Molecular Properties

• Compound Name: 2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane
• PubChem CID: 159138611
• Molecular Formula: C103H138F12N28O14
• Molecular Weight: 2220.39 g/mol
• Exact Mass: 2219.08
• IUPAC Name: 2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane
• SMILES: C.C.C.CC(O)(c1ccc(CN(c2ncnc(NCC3(O)CCN(CC(N)=O)CC3O)c2F)C2CC2)cc1)C(F)(F)F.CCN(Cc1ccc(C(C)(O)C(F)(F)F)cc1)c1ncnc(NCC2(O)CCN(CC(N)=O)CC2O)c1F.Cn1cc(-c2ccc(CN(c3ncnc(NCC4(O)CCN(CC(N)=O)CC4O)c3F)C3CC3)c(F)c2)cn1.NC(=O)CN1CCC(O)(CNc2ncnc(N(Cc3ccc(-n4cccn4)cc3F)C3CC3)c2F)C(O)C1
• InChI: InChI=1S/C26H32F2N8O3.C25H32F4N6O4.C25H30F2N8O3.C24H32F4N6O4.3CH4/c1-34-10-18(9-33-34)16-2-3-17(20(27)8-16)11-36(19-4-5-19)25-23(28)24(31-15-32-25)30-14-26(39)6-7-35(12-21(26)37)13-22(29)38;1-23(38,25(27,28)29)16-4-2-15(3-5-16)10-35(17-6-7-17)22-20(26)21(32-14-33-22)31-13-24(39)8-9-34(11-18(24)36)12-19(30)37;26-19-10-18(35-8-1-7-32-35)3-2-16(19)11-34(17-4-5-17)24-22(27)23(30-15-31-24)29-14-25(38)6-9-33(12-20(25)36)13-21(28)37;1-3-34(10-15-4-6-16(7-5-15)22(2,37)24(26,27)28)21-19(25)20(31-14-32-21)30-13-23(38)8-9-33(11-17(23)35)12-18(29)36;;;/h2-3,8-10,15,19,21,37,39H,4-7,11-14H2,1H3,(H2,29,38)(H,30,31,32);2-5,14,17-18,36,38-39H,6-13H2,1H3,(H2,30,37)(H,31,32,33);1-3,7-8,10,15,17,20,36,38H,4-6,9,11-14H2,(H2,28,37)(H,29,30,31);4-7,14,17,35,37-38H,3,8-13H2,1-2H3,(H2,29,36)(H,30,31,32);3*1H4
• InChIKey: KHUWZZPUTJUIAP-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 587.46 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 38
• Rotatable Bonds: 40
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2220.39
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane?

The IUPAC name of 2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane (CID 159138611) is 2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane.

What is the SMILES notation for 2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane?

The canonical SMILES for 2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane is C.C.C.CC(O)(c1ccc(CN(c2ncnc(NCC3(O)CCN(CC(N)=O)CC3O)c2F)C2CC2)cc1)C(F)(F)F.CCN(Cc1ccc(C(C)(O)C(F)(F)F)cc1)c1ncnc(NCC2(O)CCN(CC(N)=O)CC2O)c1F.Cn1cc(-c2ccc(CN(c3ncnc(NCC4(O)CCN(CC(N)=O)CC4O)c3F)C3CC3)c(F)c2)cn1.NC(=O)CN1CCC(O)(CNc2ncnc(N(Cc3ccc(-n4cccn4)cc3F)C3CC3)c2F)C(O)C1.

What is the InChIKey of 2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane?

The InChIKey is KHUWZZPUTJUIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N8O3.C25H32F4N6O4.C25H30F2N8O3.C24H32F4N6O4.3CH4/c1-34-10-18(9-33-34)16-2-3-17(20(27)8-16)11-36(19-4-5-19)25-23(28)24(31-15-32-25)30-14-26(39)6-7-35(12-21(26)37)13-22(29)38;1-23(38,25(27,28)29)16-4-2-15(3-5-16)10-35(17-6-7-17)22-20(26)21(32-14-33-22)31-13-24(39)8-9-34(11-18(24)36)12-19(30)37;26-19-10-18(35-8-1-7-32-35)3-2-16(19)11-34(17-4-5-17)24-22(27)23(30-15-31-24)29-14-25(38)6-9-33(12-20(25)36)13-21(28)37;1-3-34(10-15-4-6-16(7-5-15)22(2,37)24(26,27)28)21-19(25)20(31-14-32-21)30-13-23(38)8-9-33(11-17(23)35)12-18(29)36;;;/h2-3,8-10,15,19,21,37,39H,4-7,11-14H2,1H3,(H2,29,38)(H,30,31,32);2-5,14,17-18,36,38-39H,6-13H2,1H3,(H2,30,37)(H,31,32,33);1-3,7-8,10,15,17,20,36,38H,4-6,9,11-14H2,(H2,28,37)(H,29,30,31);4-7,14,17,35,37-38H,3,8-13H2,1-2H3,(H2,29,36)(H,30,31,32);3*1H4.

What are the key properties of 2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane?

2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane has a molecular weight of 2220.39 g/mol, XLogP of 6.09, 40 rotatable bonds, 18 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[cyclopropyl-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[cyclopropyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;2-[4-[[[6-[ethyl-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3,4-dihydroxypiperidin-1-yl]acetamide;methane is sourced from PubChem (CID 159138611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).