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

C37H46ClN9O3S — CID 177048497

About 1-[6-[1-[3-[3-[4-[(5-chloropyrimidin-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-chloropyrimidin-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 177048497) has the molecular formula C37H46ClN9O3S and a molecular weight of 732.36 g/mol. Its IUPAC name is 1-[6-[1-[3-[3-[4-[(5-chloropyrimidin-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-chloropyrimidin-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: 177048497
• Molecular Formula: C37H46ClN9O3S
• Molecular Weight: 732.36 g/mol
• Exact Mass: 731.31
• IUPAC Name: 1-[6-[1-[3-[3-[4-[(5-chloropyrimidin-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(Cl)cn6)CC5)c4)CC3)cc21
• InChI: InChI=1S/C37H46ClN9O3S/c1-37(2,21-25-5-4-6-30(19-25)51(50)46-16-11-29(12-17-46)41-35-39-22-28(38)23-40-35)24-45-14-9-26(10-15-45)27-7-8-31-32(20-27)44(3)43-34(31)47-18-13-33(48)42-36(47)49/h4-8,19-20,22-23,26,29H,9-18,21,24H2,1-3H3,(H,39,40,41)(H,42,48,49)
• InChIKey: JLNQYZWPKXFMJJ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.36
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[3-[3-[4-[(5-chloropyrimidin-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-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 177048497) is 1-[6-[1-[3-[3-[4-[(5-chloropyrimidin-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-chloropyrimidin-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-chloropyrimidin-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(Cl)cn6)CC5)c4)CC3)cc21.

What is the InChIKey of 1-[6-[1-[3-[3-[4-[(5-chloropyrimidin-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 JLNQYZWPKXFMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN9O3S/c1-37(2,21-25-5-4-6-30(19-25)51(50)46-16-11-29(12-17-46)41-35-39-22-28(38)23-40-35)24-45-14-9-26(10-15-45)27-7-8-31-32(20-27)44(3)43-34(31)47-18-13-33(48)42-36(47)49/h4-8,19-20,22-23,26,29H,9-18,21,24H2,1-3H3,(H,39,40,41)(H,42,48,49).

What are the key properties of 1-[6-[1-[3-[3-[4-[(5-chloropyrimidin-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-chloropyrimidin-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 732.36 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[3-[3-[4-[(5-chloropyrimidin-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 177048497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).