1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C38H47F2N9O4S — CID 177048939

About 1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 177048939) has the molecular formula C38H47F2N9O4S and a molecular weight of 763.92 g/mol. Its IUPAC name is 1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 177048939
• Molecular Formula: C38H47F2N9O4S
• Molecular Weight: 763.92 g/mol
• Exact Mass: 763.34
• IUPAC Name: 1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(C)(C)Cc4cccc(S(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)c4)CC3)cc21
• InChI: InChI=1S/C38H47F2N9O4S/c1-38(2,21-25-5-4-6-30(19-25)54(52)48-16-11-28(12-17-48)43-36-41-22-29(23-42-36)53-35(39)40)24-47-14-9-26(10-15-47)27-7-8-31-32(20-27)46(3)45-34(31)49-18-13-33(50)44-37(49)51/h4-8,19-20,22-23,26,28,35H,9-18,21,24H2,1-3H3,(H,41,42,43)(H,44,50,51)
• InChIKey: QMYDFVFWBVJTGP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.92
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 177048939) is 1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(C)(C)Cc4cccc(S(=O)N5CCC(Nc6ncc(OC(F)F)cn6)CC5)c4)CC3)cc21.

What is the InChIKey of 1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is QMYDFVFWBVJTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F2N9O4S/c1-38(2,21-25-5-4-6-30(19-25)54(52)48-16-11-28(12-17-48)43-36-41-22-29(23-42-36)53-35(39)40)24-47-14-9-26(10-15-47)27-7-8-31-32(20-27)46(3)45-34(31)49-18-13-33(50)44-37(49)51/h4-8,19-20,22-23,26,28,35H,9-18,21,24H2,1-3H3,(H,41,42,43)(H,44,50,51).

What are the key properties of 1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 763.92 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177048939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).