1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione

C41H54N10O5S — CID 171565599

IUPAC1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCC(C)Oc1cnc(NC2CCN(S(=O)(=O)c3cccc(N4CCC(CN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)c3)CC2)nc1
InChIInChI=1S/C41H54N10O5S/c1-28(2)56-34-25-42-40(43-26-34)44-32-13-20-50(21-14-32)57(54,55)35-6-4-5-33(24-35)49-18-9-29(10-19-49)27-48-16-11-30(12-17-48)31-7-8-36-37(23-31)47(3)46-39(36)51-22-15-38(52)45-41(51)53/h4-8,23-26,28-30,32H,9-22,27H2,1-3H3,(H,42,43,44)(H,45,52,53)
InChIKeyWUBVATYACJMPCW-UHFFFAOYSA-N
MW799.01 g/mol
LogP4.96
Rot. Bonds11

About 1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione

1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171565599) has the molecular formula C41H54N10O5S and a molecular weight of 799.01 g/mol. Its IUPAC name is 1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID171565599
Molecular FormulaC41H54N10O5S
Molecular Weight799.01 g/mol
Exact Mass798.40
IUPAC Name1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCC(C)Oc1cnc(NC2CCN(S(=O)(=O)c3cccc(N4CCC(CN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)c3)CC2)nc1
InChIInChI=1S/C41H54N10O5S/c1-28(2)56-34-25-42-40(43-26-34)44-32-13-20-50(21-14-32)57(54,55)35-6-4-5-33(24-35)49-18-9-29(10-19-49)27-48-16-11-30(12-17-48)31-7-8-36-37(23-31)47(3)46-39(36)51-22-15-38(52)45-41(51)53/h4-8,23-26,28-30,32H,9-22,27H2,1-3H3,(H,42,43,44)(H,45,52,53)
InChIKeyWUBVATYACJMPCW-UHFFFAOYSA-N
XLogP4.96
TPSA158.13 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.01
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (CID 171565599) is 1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is CC(C)Oc1cnc(NC2CCN(S(=O)(=O)c3cccc(N4CCC(CN5CCC(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)c3)CC2)nc1.
What is the InChIKey of 1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is WUBVATYACJMPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N10O5S/c1-28(2)56-34-25-42-40(43-26-34)44-32-13-20-50(21-14-32)57(54,55)35-6-4-5-33(24-35)49-18-9-29(10-19-49)27-48-16-11-30(12-17-48)31-7-8-36-37(23-31)47(3)46-39(36)51-22-15-38(52)45-41(51)53/h4-8,23-26,28-30,32H,9-22,27H2,1-3H3,(H,42,43,44)(H,45,52,53).
What are the key properties of 1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 799.01 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171565599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).