4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

C48H55N17O6 — CID 126683928

About 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 126683928) has the molecular formula C48H55N17O6 and a molecular weight of 966.08 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
• PubChem CID: 126683928
• Molecular Formula: C48H55N17O6
• Molecular Weight: 966.08 g/mol
• Exact Mass: 965.45
• IUPAC Name: 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide
• SMILES: C[C@H](CO)NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OC[C@H]2CC(C34CC(NC(=O)c5nc(OC[C@H]6C[C@H]6C#N)nc(N6CCC(c7[nH]nc8ncncc78)CC6)n5)(C3)C4)CO2)n1
• InChI: InChI=1S/C48H55N17O6/c1-26(18-66)53-42(67)35-15-36(64-9-4-27(5-10-64)37-33-3-2-8-51-39(33)62-60-37)55-45(54-35)71-21-32-14-31(20-69-32)47-22-48(23-47,24-47)59-43(68)41-56-44(58-46(57-41)70-19-30-13-29(30)16-49)65-11-6-28(7-12-65)38-34-17-50-25-52-40(34)63-61-38/h2-3,8,15,17,25-32,66H,4-7,9-14,18-24H2,1H3,(H,53,67)(H,59,68)(H,51,60,62)(H,50,52,61,63)/t26-,29+,30-,31?,32-,47?,48?/m1/s1
• InChIKey: GACOVZRJYADNPR-KYZJCCBBSA-N
• XLogP: 3.15
• TPSA: 296.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.08
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The IUPAC name of 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide (CID 126683928) is 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The canonical SMILES for 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is C[C@H](CO)NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OC[C@H]2CC(C34CC(NC(=O)c5nc(OC[C@H]6C[C@H]6C#N)nc(N6CCC(c7[nH]nc8ncncc78)CC6)n5)(C3)C4)CO2)n1.

What is the InChIKey of 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

The InChIKey is GACOVZRJYADNPR-KYZJCCBBSA-N. The full InChI is InChI=1S/C48H55N17O6/c1-26(18-66)53-42(67)35-15-36(64-9-4-27(5-10-64)37-33-3-2-8-51-39(33)62-60-37)55-45(54-35)71-21-32-14-31(20-69-32)47-22-48(23-47,24-47)59-43(68)41-56-44(58-46(57-41)70-19-30-13-29(30)16-49)65-11-6-28(7-12-65)38-34-17-50-25-52-40(34)63-61-38/h2-3,8,15,17,25-32,66H,4-7,9-14,18-24H2,1H3,(H,53,67)(H,59,68)(H,51,60,62)(H,50,52,61,63)/t26-,29+,30-,31?,32-,47?,48?/m1/s1.

What are the key properties of 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide?

4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 966.08 g/mol, XLogP of 3.15, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[3-[(5R)-5-[[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]oxolan-3-yl]-1-bicyclo[1.1.1]pentanyl]-6-[4-(2H-pyrazolo[3,4-d]pyrimidin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 126683928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).