1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C33H37Cl2N9O4S — CID 171565728

About 1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171565728) has the molecular formula C33H37Cl2N9O4S and a molecular weight of 726.69 g/mol. Its IUPAC name is 1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 171565728
• Molecular Formula: C33H37Cl2N9O4S
• Molecular Weight: 726.69 g/mol
• Exact Mass: 725.21
• IUPAC Name: 1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(Cl)cn6)CC5)c4)CC3)c(Cl)c21
• InChI: InChI=1S/C33H37Cl2N9O4S/c1-41-30-27(31(40-41)44-16-11-28(45)39-33(44)46)6-5-26(29(30)35)22-7-12-42(13-8-22)20-21-3-2-4-25(17-21)49(47,48)43-14-9-24(10-15-43)38-32-36-18-23(34)19-37-32/h2-6,17-19,22,24H,7-16,20H2,1H3,(H,36,37,38)(H,39,45,46)
• InChIKey: BZKCSYORULYEJD-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.69
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 171565728) is 1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(Cl)cn6)CC5)c4)CC3)c(Cl)c21.

What is the InChIKey of 1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is BZKCSYORULYEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N9O4S/c1-41-30-27(31(40-41)44-16-11-28(45)39-33(44)46)6-5-26(29(30)35)22-7-12-42(13-8-22)20-21-3-2-4-25(17-21)49(47,48)43-14-9-24(10-15-43)38-32-36-18-23(34)19-37-32/h2-6,17-19,22,24H,7-16,20H2,1H3,(H,36,37,38)(H,39,45,46).

What are the key properties of 1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 726.69 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171565728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).