1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C99H125F3N26O15 — CID 158100993

About 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide

1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 158100993) has the molecular formula C99H125F3N26O15 and a molecular weight of 1976.25 g/mol. Its IUPAC name is 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 158100993
• Molecular Formula: C99H125F3N26O15
• Molecular Weight: 1976.25 g/mol
• Exact Mass: 1974.98
• IUPAC Name: 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• SMILES: COCCNC(=O)c1cc(N2CCC(C3=NCc4ncccc43)CC2)nc(O[C@H](C)COC)n1.COC[C@@H](C)Oc1nc(C(=O)NC2[C@H]3COC[C@@H]23)cc(N2CCC(C3=NCc4ncccc43)CC2)n1.C[C@@H](CC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(COc3cccnc3N)CC2)n1)C(C)(C)O.N#C[C@@H]1C[C@@H]1COc1nc(C(=O)CCC(F)(F)F)nc(N2CCC(COc3cccnc3N)CC2)n1
• InChI: InChI=1S/C26H35N7O4.C26H32N6O4.C24H32N6O4.C23H26F3N7O3/c1-17(25(2,3)35)13-19(34)22-30-23(32-24(31-22)37-16-26(15-27)8-9-26)33-11-6-18(7-12-33)14-36-20-5-4-10-29-21(20)28;1-15(12-34-2)36-26-29-20(25(33)31-24-18-13-35-14-19(18)24)10-22(30-26)32-8-5-16(6-9-32)23-17-4-3-7-27-21(17)11-28-23;1-16(15-33-3)34-24-28-19(23(31)26-9-12-32-2)13-21(29-24)30-10-6-17(7-11-30)22-18-5-4-8-25-20(18)14-27-22;24-23(25,26)6-3-17(34)20-30-21(32-22(31-20)36-13-16-10-15(16)11-27)33-8-4-14(5-9-33)12-35-18-2-1-7-29-19(18)28/h4-5,10,17-18,35H,6-9,11-14,16H2,1-3H3,(H2,28,29);3-4,7,10,15-16,18-19,24H,5-6,8-9,11-14H2,1-2H3,(H,31,33);4-5,8,13,16-17H,6-7,9-12,14-15H2,1-3H3,(H,26,31);1-2,7,14-16H,3-6,8-10,12-13H2,(H2,28,29)/t17-;15-,18-,19+,24?;16-;15-,16+/m0110/s1
• InChIKey: FPGFMMZQBVBJNX-RRTIILQQSA-N
• XLogP: 9.77
• TPSA: 522.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 39
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.25
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 158100993) is 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide is COCCNC(=O)c1cc(N2CCC(C3=NCc4ncccc43)CC2)nc(O[C@H](C)COC)n1.COC[C@@H](C)Oc1nc(C(=O)NC2[C@H]3COC[C@@H]23)cc(N2CCC(C3=NCc4ncccc43)CC2)n1.C[C@@H](CC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(COc3cccnc3N)CC2)n1)C(C)(C)O.N#C[C@@H]1C[C@@H]1COc1nc(C(=O)CCC(F)(F)F)nc(N2CCC(COc3cccnc3N)CC2)n1.

What is the InChIKey of 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is FPGFMMZQBVBJNX-RRTIILQQSA-N. The full InChI is InChI=1S/C26H35N7O4.C26H32N6O4.C24H32N6O4.C23H26F3N7O3/c1-17(25(2,3)35)13-19(34)22-30-23(32-24(31-22)37-16-26(15-27)8-9-26)33-11-6-18(7-12-33)14-36-20-5-4-10-29-21(20)28;1-15(12-34-2)36-26-29-20(25(33)31-24-18-13-35-14-19(18)24)10-22(30-26)32-8-5-16(6-9-32)23-17-4-3-7-27-21(17)11-28-23;1-16(15-33-3)34-24-28-19(23(31)26-9-12-32-2)13-21(29-24)30-10-6-17(7-11-30)22-18-5-4-8-25-20(18)14-27-22;24-23(25,26)6-3-17(34)20-30-21(32-22(31-20)36-13-16-10-15(16)11-27)33-8-4-14(5-9-33)12-35-18-2-1-7-29-19(18)28/h4-5,10,17-18,35H,6-9,11-14,16H2,1-3H3,(H2,28,29);3-4,7,10,15-16,18-19,24H,5-6,8-9,11-14H2,1-2H3,(H,31,33);4-5,8,13,16-17H,6-7,9-12,14-15H2,1-3H3,(H,26,31);1-2,7,14-16H,3-6,8-10,12-13H2,(H2,28,29)/t17-;15-,18-,19+,24?;16-;15-,16+/m0110/s1.

What are the key properties of 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 1976.25 g/mol, XLogP of 9.77, 39 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(4,4,4-trifluorobutanoyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-(2-methoxyethyl)-2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide;2-[(2R)-1-methoxypropan-2-yl]oxy-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 158100993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).