2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile

C39H48N10O5S — CID 177049073

About 2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile

2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 177049073) has the molecular formula C39H48N10O5S and a molecular weight of 768.95 g/mol. Its IUPAC name is 2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
• PubChem CID: 177049073
• Molecular Formula: C39H48N10O5S
• Molecular Weight: 768.95 g/mol
• Exact Mass: 768.35
• IUPAC Name: 2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
• SMILES: Cc1cnc(NC2CCN(S(=O)(=O)c3ccc(C#N)c(CC(C)(O)CN4CCC(c5ccc6c(CN7CCC(=O)NC7=O)nn(C)c6c5)CC4)c3)CC2)nc1
• InChI: InChI=1S/C39H48N10O5S/c1-26-22-41-37(42-23-26)43-31-10-16-49(17-11-31)55(53,54)32-6-4-29(21-40)30(18-32)20-39(2,52)25-47-13-8-27(9-14-47)28-5-7-33-34(45-46(3)35(33)19-28)24-48-15-12-36(50)44-38(48)51/h4-7,18-19,22-23,27,31,52H,8-17,20,24-25H2,1-3H3,(H,41,42,43)(H,44,50,51)
• InChIKey: ZVMPKINLTUTJAQ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 189.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.95
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?

The IUPAC name of 2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile (CID 177049073) is 2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile.

What is the SMILES notation for 2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?

The canonical SMILES for 2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile is Cc1cnc(NC2CCN(S(=O)(=O)c3ccc(C#N)c(CC(C)(O)CN4CCC(c5ccc6c(CN7CCC(=O)NC7=O)nn(C)c6c5)CC4)c3)CC2)nc1.

What is the InChIKey of 2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?

The InChIKey is ZVMPKINLTUTJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N10O5S/c1-26-22-41-37(42-23-26)43-31-10-16-49(17-11-31)55(53,54)32-6-4-29(21-40)30(18-32)20-39(2,52)25-47-13-8-27(9-14-47)28-5-7-33-34(45-46(3)35(33)19-28)24-48-15-12-36(50)44-38(48)51/h4-7,18-19,22-23,27,31,52H,8-17,20,24-25H2,1-3H3,(H,41,42,43)(H,44,50,51).

What are the key properties of 2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?

2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 768.95 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-[(2,4-dioxo-1,3-diazinan-1-yl)methyl]-1-methylindazol-6-yl]piperidin-1-yl]-2-hydroxy-2-methylpropyl]-4-[4-[(5-methylpyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 177049073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).