cis-(1R,2S)-2-[[4-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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

C99H120N30O13S — CID 159056604

About cis-(1R,2S)-2-[[4-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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 159056604) has the molecular formula C99H120N30O13S and a molecular weight of 1970.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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: 159056604
• Molecular Formula: C99H120N30O13S
• Molecular Weight: 1970.31 g/mol
• Exact Mass: 1968.94
• IUPAC Name: cis-(1R,2S)-2-[[4-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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)NC[C@@H]2CCCO2)nc(N2CCC(C3=NCc4ncccc43)CC2)n1.CS(=O)(=O)CCNC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.N#CC1(COc2nc(C(=O)CC3CCC3)nc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)CC1.N#C[C@@H]1C[C@@H]1COc1nc(C(=O)CC2CCC2)nc(N2CCC(c3c[nH]c4nccnc34)CC2)n1
• InChI: InChI=1S/2C25H28N8O2.C25H33N7O4.C24H31N7O5S/c26-14-25(8-9-25)15-35-24-29-22(19(34)13-16-3-1-4-16)28-23(30-24)33-11-6-17(7-12-33)20-18-5-2-10-27-21(18)32-31-20;26-12-17-11-18(17)14-35-25-31-22(20(34)10-15-2-1-3-15)30-24(32-25)33-8-4-16(5-9-33)19-13-29-23-21(19)27-6-7-28-23;1-16(15-34-2)36-25-30-22(23(33)28-13-18-5-4-12-35-18)29-24(31-25)32-10-7-17(8-11-32)21-19-6-3-9-26-20(19)14-27-21;1-37(33,34)13-9-26-22(32)21-28-23(30-24(29-21)36-15-17-4-3-12-35-17)31-10-6-16(7-11-31)19-14-27-20-18(19)5-2-8-25-20/h2,5,10,16-17H,1,3-4,6-9,11-13,15H2,(H,27,31,32);6-7,13,15-18H,1-5,8-11,14H2,(H,28,29);3,6,9,16-18H,4-5,7-8,10-15H2,1-2H3,(H,28,33);2,5,8,14,16-17H,3-4,6-7,9-13,15H2,1H3,(H,25,27)(H,26,32)/t;17-,18+;16-,18+;17-/m.011/s1
• InChIKey: JXXZPEBRLBYHCO-LFZRQWGFSA-N
• XLogP: 10.29
• TPSA: 543.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1970.31
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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 159056604) is cis-(1R,2S)-2-[[4-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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)NC[C@@H]2CCCO2)nc(N2CCC(C3=NCc4ncccc43)CC2)n1.CS(=O)(=O)CCNC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.N#CC1(COc2nc(C(=O)CC3CCC3)nc(N3CCC(c4[nH]nc5ncccc45)CC3)n2)CC1.N#C[C@@H]1C[C@@H]1COc1nc(C(=O)CC2CCC2)nc(N2CCC(c3c[nH]c4nccnc34)CC2)n1.

What is the InChIKey of cis-(1R,2S)-2-[[4-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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 JXXZPEBRLBYHCO-LFZRQWGFSA-N. The full InChI is InChI=1S/2C25H28N8O2.C25H33N7O4.C24H31N7O5S/c26-14-25(8-9-25)15-35-24-29-22(19(34)13-16-3-1-4-16)28-23(30-24)33-11-6-17(7-12-33)20-18-5-2-10-27-21(18)32-31-20;26-12-17-11-18(17)14-35-25-31-22(20(34)10-15-2-1-3-15)30-24(32-25)33-8-4-16(5-9-33)19-13-29-23-21(19)27-6-7-28-23;1-16(15-34-2)36-25-30-22(23(33)28-13-18-5-4-12-35-18)29-24(31-25)32-10-7-17(8-11-32)21-19-6-3-9-26-20(19)14-27-21;1-37(33,34)13-9-26-22(32)21-28-23(30-24(29-21)36-15-17-4-3-12-35-17)31-10-6-16(7-11-31)19-14-27-20-18(19)5-2-8-25-20/h2,5,10,16-17H,1,3-4,6-9,11-13,15H2,(H,27,31,32);6-7,13,15-18H,1-5,8-11,14H2,(H,28,29);3,6,9,16-18H,4-5,7-8,10-15H2,1-2H3,(H,28,33);2,5,8,14,16-17H,3-4,6-7,9-13,15H2,1H3,(H,25,27)(H,26,32)/t;17-,18+;16-,18+;17-/m.011/s1.

What are the key properties of cis-(1R,2S)-2-[[4-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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 1970.31 g/mol, XLogP of 10.29, 34 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[[4-(2-cyclobutylacetyl)-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;1-[[4-(2-cyclobutylacetyl)-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile;4-[(2R)-1-methoxypropan-2-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]-6-[4-(7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide;N-(2-methylsulfonylethyl)-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 159056604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).