2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile

C42H48N12O4S — CID 178004880

About 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile

2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 178004880) has the molecular formula C42H48N12O4S and a molecular weight of 816.99 g/mol. Its IUPAC name is 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
• PubChem CID: 178004880
• Molecular Formula: C42H48N12O4S
• Molecular Weight: 816.99 g/mol
• Exact Mass: 816.36
• IUPAC Name: 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
• SMILES: CC(C)n1ncc2cnc(NC3CCN(S(=O)(=O)c4ccc(C#N)c(C#CC(C)(C)N5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)c4)CC3)nc21
• InChI: InChI=1S/C42H48N12O4S/c1-27(2)54-38-32(26-45-54)25-44-40(48-38)46-33-13-19-52(20-14-33)59(57,58)34-8-6-31(24-43)30(22-34)10-16-42(3,4)51-17-11-28(12-18-51)29-7-9-35-36(23-29)50(5)49-39(35)53-21-15-37(55)47-41(53)56/h6-9,22-23,25-28,33H,11-15,17-21H2,1-5H3,(H,44,46,48)(H,47,55,56)
• InChIKey: MEBRMJMWCZIWEG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 187.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.99
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?

The IUPAC name of 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile (CID 178004880) is 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile.

What is the SMILES notation for 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?

The canonical SMILES for 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile is CC(C)n1ncc2cnc(NC3CCN(S(=O)(=O)c4ccc(C#N)c(C#CC(C)(C)N5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)c4)CC3)nc21.

What is the InChIKey of 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?

The InChIKey is MEBRMJMWCZIWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N12O4S/c1-27(2)54-38-32(26-45-54)25-44-40(48-38)46-33-13-19-52(20-14-33)59(57,58)34-8-6-31(24-43)30(22-34)10-16-42(3,4)51-17-11-28(12-18-51)29-7-9-35-36(23-29)50(5)49-39(35)53-21-15-37(55)47-41(53)56/h6-9,22-23,25-28,33H,11-15,17-21H2,1-5H3,(H,44,46,48)(H,47,55,56).

What are the key properties of 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?

2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 816.99 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 178004880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).