2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile

C41H47F3N12O3S — CID 178004905

About 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile

2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile (PubChem CID 178004905) has the molecular formula C41H47F3N12O3S and a molecular weight of 844.97 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]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile
• PubChem CID: 178004905
• Molecular Formula: C41H47F3N12O3S
• Molecular Weight: 844.97 g/mol
• Exact Mass: 844.36
• IUPAC Name: 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile
• SMILES: CC(Cc1cc(S(=O)N2CCC(Nc3ncc4cnn(CCC(F)(F)F)c4n3)CC2)ccc1C#N)CN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1
• InChI: InChI=1S/C41H47F3N12O3S/c1-26(25-53-13-7-27(8-14-53)28-4-6-34-35(21-28)52(2)51-38(34)55-17-11-36(57)49-40(55)58)19-30-20-33(5-3-29(30)22-45)60(59)54-15-9-32(10-16-54)48-39-46-23-31-24-47-56(37(31)50-39)18-12-41(42,43)44/h3-6,20-21,23-24,26-27,32H,7-19,25H2,1-2H3,(H,46,48,50)(H,49,57,58)
• InChIKey: GUAJJOMOVZGFDD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 170.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.97
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
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)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile?

The IUPAC name of 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile (CID 178004905) is 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile.

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]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile?

The canonical SMILES for 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile is CC(Cc1cc(S(=O)N2CCC(Nc3ncc4cnn(CCC(F)(F)F)c4n3)CC2)ccc1C#N)CN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1.

What is the InChIKey of 2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile?

The InChIKey is GUAJJOMOVZGFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N12O3S/c1-26(25-53-13-7-27(8-14-53)28-4-6-34-35(21-28)52(2)51-38(34)55-17-11-36(57)49-40(55)58)19-30-20-33(5-3-29(30)22-45)60(59)54-15-9-32(10-16-54)48-39-46-23-31-24-47-56(37(31)50-39)18-12-41(42,43)44/h3-6,20-21,23-24,26-27,32H,7-19,25H2,1-2H3,(H,46,48,50)(H,49,57,58).

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]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile?

2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile has a molecular weight of 844.97 g/mol, XLogP of 5.64, 12 rotatable bonds, 2 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)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile is sourced from PubChem (CID 178004905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).