4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile

C38H40F2N10O4S — CID 177367683

About 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile

4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile (PubChem CID 177367683) has the molecular formula C38H40F2N10O4S and a molecular weight of 770.87 g/mol. Its IUPAC name is 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile
• PubChem CID: 177367683
• Molecular Formula: C38H40F2N10O4S
• Molecular Weight: 770.87 g/mol
• Exact Mass: 770.29
• IUPAC Name: 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile
• SMILES: CC(C#Cc1cc(S(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)ccc1C#N)N1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1
• InChI: InChI=1S/C38H40F2N10O4S/c1-24(48-14-9-25(10-15-48)27-6-8-32-33(20-27)47(2)46-35(32)50-18-13-34(51)45-38(50)52)3-4-26-19-31(7-5-28(26)21-41)55(53)49-16-11-29(12-17-49)44-37-42-22-30(23-43-37)54-36(39)40/h5-8,19-20,22-25,29,36H,9-18H2,1-2H3,(H,42,43,44)(H,45,51,52)
• InChIKey: QUABUKXRDVHSOF-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 161.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.87
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile?

The IUPAC name of 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile (CID 177367683) is 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile.

What is the SMILES notation for 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile?

The canonical SMILES for 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile is CC(C#Cc1cc(S(=O)N2CCC(Nc3ncc(OC(F)F)cn3)CC2)ccc1C#N)N1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1.

What is the InChIKey of 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile?

The InChIKey is QUABUKXRDVHSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N10O4S/c1-24(48-14-9-25(10-15-48)27-6-8-32-33(20-27)47(2)46-35(32)50-18-13-34(51)45-38(50)52)3-4-26-19-31(7-5-28(26)21-41)55(53)49-16-11-29(12-17-49)44-37-42-22-30(23-43-37)54-36(39)40/h5-8,19-20,22-25,29,36H,9-18H2,1-2H3,(H,42,43,44)(H,45,51,52).

What are the key properties of 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile?

4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile has a molecular weight of 770.87 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile is sourced from PubChem (CID 177367683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).