cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

C100H120N28O13 — CID 160507387

About cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 160507387) has the molecular formula C100H120N28O13 and a molecular weight of 1922.24 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
• PubChem CID: 160507387
• Molecular Formula: C100H120N28O13
• Molecular Weight: 1922.24 g/mol
• Exact Mass: 1920.96
• IUPAC Name: cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
• SMILES: C#C[C@@H]1C[C@@H]1COc1nc(C(=O)NC2CCC2)nc(N2CCC(C3=NCc4nccc(OC)c43)CC2)n1.CCCC(=O)c1nc(OC[C@H]2C[C@H]2C#N)nc(N2CCC(c3cccc(C(C)=O)n3)CC2)n1.COC[C@@H](C)Oc1nc(C(=O)NC2CCC2)nc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1.C[C@H](CO)CC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(c3c[nH]c4nccnc34)CC2)n1
• InChI: InChI=1S/C27H31N7O3.C25H33N7O4.C24H28N8O3.C24H28N6O3/c1-3-16-13-18(16)15-37-27-32-24(25(35)30-19-5-4-6-19)31-26(33-27)34-11-8-17(9-12-34)23-22-20(14-29-23)28-10-7-21(22)36-2;1-15(14-34-2)36-25-30-22(23(33)28-17-5-4-6-17)29-24(31-25)32-11-8-16(9-12-32)18-13-27-21-20(18)19(35-3)7-10-26-21;1-15(12-33)10-18(34)20-29-22(31-23(30-20)35-14-24(13-25)4-5-24)32-8-2-16(3-9-32)17-11-28-21-19(17)26-6-7-27-21;1-3-5-21(32)22-27-23(29-24(28-22)33-14-18-12-17(18)13-25)30-10-8-16(9-11-30)20-7-4-6-19(26-20)15(2)31/h1,7,10,16-19H,4-6,8-9,11-15H2,2H3,(H,30,35);7,10,13,15-17H,4-6,8-9,11-12,14H2,1-3H3,(H,26,27)(H,28,33);6-7,11,15-16,33H,2-5,8-10,12,14H2,1H3,(H,27,28);4,6-7,16-18H,3,5,8-12,14H2,1-2H3/t16-,18-;2*15-;17-,18+/m1100/s1
• InChIKey: QSOZJJOXRWXVIN-ONUFRUSNSA-N
• XLogP: 11.05
• TPSA: 517.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 35
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.24
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The IUPAC name of cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 160507387) is cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The canonical SMILES for cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is C#C[C@@H]1C[C@@H]1COc1nc(C(=O)NC2CCC2)nc(N2CCC(C3=NCc4nccc(OC)c43)CC2)n1.CCCC(=O)c1nc(OC[C@H]2C[C@H]2C#N)nc(N2CCC(c3cccc(C(C)=O)n3)CC2)n1.COC[C@@H](C)Oc1nc(C(=O)NC2CCC2)nc(N2CCC(c3c[nH]c4nccc(OC)c34)CC2)n1.C[C@H](CO)CC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(c3c[nH]c4nccnc34)CC2)n1.

What is the InChIKey of cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The InChIKey is QSOZJJOXRWXVIN-ONUFRUSNSA-N. The full InChI is InChI=1S/C27H31N7O3.C25H33N7O4.C24H28N8O3.C24H28N6O3/c1-3-16-13-18(16)15-37-27-32-24(25(35)30-19-5-4-6-19)31-26(33-27)34-11-8-17(9-12-34)23-22-20(14-29-23)28-10-7-21(22)36-2;1-15(14-34-2)36-25-30-22(23(33)28-17-5-4-6-17)29-24(31-25)32-11-8-16(9-12-32)18-13-27-21-20(18)19(35-3)7-10-26-21;1-15(12-33)10-18(34)20-29-22(31-23(30-20)35-14-24(13-25)4-5-24)32-8-2-16(3-9-32)17-11-28-21-19(17)26-6-7-27-21;1-3-5-21(32)22-27-23(29-24(28-22)33-14-18-12-17(18)13-25)30-10-8-16(9-11-30)20-7-4-6-19(26-20)15(2)31/h1,7,10,16-19H,4-6,8-9,11-15H2,2H3,(H,30,35);7,10,13,15-17H,4-6,8-9,11-12,14H2,1-3H3,(H,26,27)(H,28,33);6-7,11,15-16,33H,2-5,8-10,12,14H2,1H3,(H,27,28);4,6-7,16-18H,3,5,8-12,14H2,1-2H3/t16-,18-;2*15-;17-,18+/m1100/s1.

What are the key properties of cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 1922.24 g/mol, XLogP of 11.05, 35 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[[4-[4-(6-acetyl-2-pyridinyl)piperidin-1-yl]-6-butanoyl-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;N-cyclobutyl-4-[[(1S,2R)-2-ethynylcyclopropyl]methoxy]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-cyclobutyl-4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;1-[[4-[(3S)-4-hydroxy-3-methylbutanoyl]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 160507387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).