1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C38H48ClN11O4S — CID 171565463

About 1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171565463) has the molecular formula C38H48ClN11O4S and a molecular weight of 790.40 g/mol. Its IUPAC name is 1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 171565463
• Molecular Formula: C38H48ClN11O4S
• Molecular Weight: 790.40 g/mol
• Exact Mass: 789.33
• IUPAC Name: 1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: C[C@H]1CN(CC2CCN(c3cccc(S(=O)(=O)N4CCC(Nc5ncc(Cl)cn5)CC4)c3)CC2)CCN1c1ccc2c(N3CCC(=O)NC3=O)nn(C)c2c1
• InChI: InChI=1S/C38H48ClN11O4S/c1-26-24-46(18-19-49(26)31-6-7-33-34(21-31)45(2)44-36(33)50-17-12-35(51)43-38(50)52)25-27-8-13-47(14-9-27)30-4-3-5-32(20-30)55(53,54)48-15-10-29(11-16-48)42-37-40-22-28(39)23-41-37/h3-7,20-23,26-27,29H,8-19,24-25H2,1-2H3,(H,40,41,42)(H,43,51,52)/t26-/m0/s1
• InChIKey: HLRMVEBXJDMHGZ-SANMLTNESA-N
• XLogP: 4.16
• TPSA: 152.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.40
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 171565463) is 1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is C[C@H]1CN(CC2CCN(c3cccc(S(=O)(=O)N4CCC(Nc5ncc(Cl)cn5)CC4)c3)CC2)CCN1c1ccc2c(N3CCC(=O)NC3=O)nn(C)c2c1.

What is the InChIKey of 1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is HLRMVEBXJDMHGZ-SANMLTNESA-N. The full InChI is InChI=1S/C38H48ClN11O4S/c1-26-24-46(18-19-49(26)31-6-7-33-34(21-31)45(2)44-36(33)50-17-12-35(51)43-38(50)52)25-27-8-13-47(14-9-27)30-4-3-5-32(20-30)55(53,54)48-15-10-29(11-16-48)42-37-40-22-28(39)23-41-37/h3-7,20-23,26-27,29H,8-19,24-25H2,1-2H3,(H,40,41,42)(H,43,51,52)/t26-/m0/s1.

What are the key properties of 1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 790.40 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171565463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).