1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C40H49ClN10O4S — CID 171565690

About 1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171565690) has the molecular formula C40H49ClN10O4S and a molecular weight of 801.42 g/mol. Its IUPAC name is 1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 171565690
• Molecular Formula: C40H49ClN10O4S
• Molecular Weight: 801.42 g/mol
• Exact Mass: 800.33
• IUPAC Name: 1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCN(c5cccc(S(=O)(=O)N6C7CCC6CC(Nc6ncc(Cl)cn6)C7)c5)CC4)CC3)cc21
• InChI: InChI=1S/C40H49ClN10O4S/c1-47-36-19-28(5-8-35(36)38(46-47)50-18-13-37(52)45-40(50)53)27-11-14-48(15-12-27)25-26-9-16-49(17-10-26)31-3-2-4-34(22-31)56(54,55)51-32-6-7-33(51)21-30(20-32)44-39-42-23-29(41)24-43-39/h2-5,8,19,22-24,26-27,30,32-33H,6-7,9-18,20-21,25H2,1H3,(H,42,43,44)(H,45,52,53)
• InChIKey: VVXIDUBZRDFEOL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 148.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.42
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 171565690) is 1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC4CCN(c5cccc(S(=O)(=O)N6C7CCC6CC(Nc6ncc(Cl)cn6)C7)c5)CC4)CC3)cc21.

What is the InChIKey of 1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is VVXIDUBZRDFEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49ClN10O4S/c1-47-36-19-28(5-8-35(36)38(46-47)50-18-13-37(52)45-40(50)53)27-11-14-48(15-12-27)25-26-9-16-49(17-10-26)31-3-2-4-34(22-31)56(54,55)51-32-6-7-33(51)21-30(20-32)44-39-42-23-29(41)24-43-39/h2-5,8,19,22-24,26-27,30,32-33H,6-7,9-18,20-21,25H2,1H3,(H,42,43,44)(H,45,52,53).

What are the key properties of 1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?

1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 801.42 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171565690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).