1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C39H41ClFN9O4S — CID 177057020

About 1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 177057020) has the molecular formula C39H41ClFN9O4S and a molecular weight of 786.33 g/mol. Its IUPAC name is 1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 177057020
• Molecular Formula: C39H41ClFN9O4S
• Molecular Weight: 786.33 g/mol
• Exact Mass: 785.27
• IUPAC Name: 1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4ccc(-c5cc(F)cc(S(=O)(=O)N6CCC(Nc7ncc(Cl)cn7)CC6)c5)cc4)CC3)cc21
• InChI: InChI=1S/C39H41ClFN9O4S/c1-47-35-20-28(6-7-34(35)37(46-47)50-17-12-36(51)45-39(50)52)27-8-13-48(14-9-27)24-25-2-4-26(5-3-25)29-18-31(41)21-33(19-29)55(53,54)49-15-10-32(11-16-49)44-38-42-22-30(40)23-43-38/h2-7,18-23,27,32H,8-17,24H2,1H3,(H,42,43,44)(H,45,51,52)
• InChIKey: BYBDRNUYSITOMJ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.33
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 177057020) is 1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

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

The canonical SMILES for 1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4ccc(-c5cc(F)cc(S(=O)(=O)N6CCC(Nc7ncc(Cl)cn7)CC6)c5)cc4)CC3)cc21.

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

The InChIKey is BYBDRNUYSITOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClFN9O4S/c1-47-35-20-28(6-7-34(35)37(46-47)50-17-12-36(51)45-39(50)52)27-8-13-48(14-9-27)24-25-2-4-26(5-3-25)29-18-31(41)21-33(19-29)55(53,54)49-15-10-32(11-16-49)44-38-42-22-30(40)23-43-38/h2-7,18-23,27,32H,8-17,24H2,1H3,(H,42,43,44)(H,45,51,52).

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

1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 786.33 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177057020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).