2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile

C39H43N11O6S — CID 177155664

About 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile

2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 177155664) has the molecular formula C39H43N11O6S and a molecular weight of 793.91 g/mol. Its IUPAC name is 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
• PubChem CID: 177155664
• Molecular Formula: C39H43N11O6S
• Molecular Weight: 793.91 g/mol
• Exact Mass: 793.31
• IUPAC Name: 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CCOc4cc(S(=O)(=O)N5CCC(Nc6ncc7ccc(=O)n(C)c7n6)CC5)ccc4C#N)CC3)cc21
• InChI: InChI=1S/C39H43N11O6S/c1-46-35(52)8-5-28-24-41-38(44-36(28)46)42-29-11-16-49(17-12-29)57(54,55)30-6-3-27(23-40)33(22-30)56-20-19-48-14-9-25(10-15-48)26-4-7-31-32(21-26)47(2)45-37(31)50-18-13-34(51)43-39(50)53/h3-8,21-22,24-25,29H,9-20H2,1-2H3,(H,41,42,44)(H,43,51,53)
• InChIKey: KVPNJSFOWKTHPA-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 200.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.91
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?

The IUPAC name of 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile (CID 177155664) is 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile.

What is the SMILES notation for 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?

The canonical SMILES for 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CCOc4cc(S(=O)(=O)N5CCC(Nc6ncc7ccc(=O)n(C)c7n6)CC5)ccc4C#N)CC3)cc21.

What is the InChIKey of 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?

The InChIKey is KVPNJSFOWKTHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N11O6S/c1-46-35(52)8-5-28-24-41-38(44-36(28)46)42-29-11-16-49(17-12-29)57(54,55)30-6-3-27(23-40)33(22-30)56-20-19-48-14-9-25(10-15-48)26-4-7-31-32(21-26)47(2)45-37(31)50-18-13-34(51)43-39(50)53/h3-8,21-22,24-25,29H,9-20H2,1-2H3,(H,41,42,44)(H,43,51,53).

What are the key properties of 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile?

2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 793.91 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[(8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 177155664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).