cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

C103H132N26O16S — CID 158697731

About cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 158697731) has the molecular formula C103H132N26O16S and a molecular weight of 2022.42 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
• PubChem CID: 158697731
• Molecular Formula: C103H132N26O16S
• Molecular Weight: 2022.42 g/mol
• Exact Mass: 2021.00
• IUPAC Name: cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
• SMILES: COC[C@@H](C)Oc1nc(C(=O)C[C@H](C)C(C)(C)O)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.COC[C@@H](C)Oc1nc(C(=O)NCCS(C)(=O)=O)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.C[C@@H](CC(=O)c1nc(OC[C@H]2C[C@H]2C#N)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1)C(C)(C)O.O=C(NC1[C@H]2COC[C@@H]12)c1nc(OC[C@H]2CCCO2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
• InChI: InChI=1S/C27H33N7O3.C26H31N7O4.C26H36N6O4.C24H32N6O5S/c1-16(27(2,3)36)11-22(35)24-31-25(33-26(32-24)37-15-19-12-18(19)13-28)34-9-6-17(7-10-34)21-14-30-23-20(21)5-4-8-29-23;34-24(29-21-19-13-35-14-20(19)21)23-30-25(32-26(31-23)37-12-16-3-2-10-36-16)33-8-5-15(6-9-33)18-11-28-22-17(18)4-1-7-27-22;1-16(26(3,4)34)13-21(33)23-29-24(31-25(30-23)36-17(2)15-35-5)32-11-8-18(9-12-32)20-14-28-22-19(20)7-6-10-27-22;1-16(15-34-2)35-24-28-20(23(31)26-9-12-36(3,32)33)13-21(29-24)30-10-6-17(7-11-30)19-14-27-22-18(19)5-4-8-25-22/h4-5,8,14,16-19,36H,6-7,9-12,15H2,1-3H3,(H,29,30);1,4,7,11,15-16,19-21H,2-3,5-6,8-10,12-14H2,(H,27,28)(H,29,34);6-7,10,14,16-18,34H,8-9,11-13,15H2,1-5H3,(H,27,28);4-5,8,13-14,16-17H,6-7,9-12,15H2,1-3H3,(H,25,27)(H,26,31)/t16-,18-,19+;16-,19-,20+,21?;16-,17+;16-/m0101/s1
• InChIKey: IHDQZOUTYKOZJE-QWILODNCSA-N
• XLogP: 11.16
• TPSA: 534.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 36
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2022.42
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The IUPAC name of cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (CID 158697731) is cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The canonical SMILES for cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is COC[C@@H](C)Oc1nc(C(=O)C[C@H](C)C(C)(C)O)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.COC[C@@H](C)Oc1nc(C(=O)NCCS(C)(=O)=O)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.C[C@@H](CC(=O)c1nc(OC[C@H]2C[C@H]2C#N)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1)C(C)(C)O.O=C(NC1[C@H]2COC[C@@H]12)c1nc(OC[C@H]2CCCO2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.

What is the InChIKey of cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The InChIKey is IHDQZOUTYKOZJE-QWILODNCSA-N. The full InChI is InChI=1S/C27H33N7O3.C26H31N7O4.C26H36N6O4.C24H32N6O5S/c1-16(27(2,3)36)11-22(35)24-31-25(33-26(32-24)37-15-19-12-18(19)13-28)34-9-6-17(7-10-34)21-14-30-23-20(21)5-4-8-29-23;34-24(29-21-19-13-35-14-20(19)21)23-30-25(32-26(31-23)37-12-16-3-2-10-36-16)33-8-5-15(6-9-33)18-11-28-22-17(18)4-1-7-27-22;1-16(26(3,4)34)13-21(33)23-29-24(31-25(30-23)36-17(2)15-35-5)32-11-8-18(9-12-32)20-14-28-22-19(20)7-6-10-27-22;1-16(15-34-2)35-24-28-20(23(31)26-9-12-36(3,32)33)13-21(29-24)30-10-6-17(7-11-30)19-14-27-22-18(19)5-4-8-25-22/h4-5,8,14,16-19,36H,6-7,9-12,15H2,1-3H3,(H,29,30);1,4,7,11,15-16,19-21H,2-3,5-6,8-10,12-14H2,(H,27,28)(H,29,34);6-7,10,14,16-18,34H,8-9,11-13,15H2,1-5H3,(H,27,28);4-5,8,13-14,16-17H,6-7,9-12,15H2,1-3H3,(H,25,27)(H,26,31)/t16-,18-,19+;16-,19-,20+,21?;16-,17+;16-/m0101/s1.

What are the key properties of cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 2022.42 g/mol, XLogP of 11.16, 36 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[[4-[(3S)-4-hydroxy-3,4-dimethylpentanoyl]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;(3S)-4-hydroxy-1-[4-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]-3,4-dimethylpentan-1-one;2-[(2R)-1-methoxypropan-2-yl]oxy-N-(2-methylsulfonylethyl)-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 158697731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).