N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C35H39ClN14O4S2 — CID 123429516

About N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 123429516) has the molecular formula C35H39ClN14O4S2 and a molecular weight of 819.38 g/mol. Its IUPAC name is N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

• Compound Name: N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
• PubChem CID: 123429516
• Molecular Formula: C35H39ClN14O4S2
• Molecular Weight: 819.38 g/mol
• Exact Mass: 818.24
• IUPAC Name: N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
• SMILES: CC(C)c1cnn2c(NCc3ccccc3-c3nnnn3CCC(C)c3cnn4c(NC(C)c5ccccc5Cl)nc(S(C)(=O)=O)nc34)nc(S(C)(=O)=O)nc12
• InChI: InChI=1S/C35H39ClN14O4S2/c1-20(2)26-18-38-49-29(26)41-34(55(5,51)52)43-32(49)37-17-23-11-7-8-13-25(23)31-45-46-47-48(31)16-15-21(3)27-19-39-50-30(27)42-35(56(6,53)54)44-33(50)40-22(4)24-12-9-10-14-28(24)36/h7-14,18-22H,15-17H2,1-6H3,(H,37,41,43)(H,40,42,44)
• InChIKey: JQXJIJVJPNHVAT-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 222.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.38
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

The IUPAC name of N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 123429516) is N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

What is the SMILES notation for N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

The canonical SMILES for N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CC(C)c1cnn2c(NCc3ccccc3-c3nnnn3CCC(C)c3cnn4c(NC(C)c5ccccc5Cl)nc(S(C)(=O)=O)nc34)nc(S(C)(=O)=O)nc12.

What is the InChIKey of N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

The InChIKey is JQXJIJVJPNHVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN14O4S2/c1-20(2)26-18-38-49-29(26)41-34(55(5,51)52)43-32(49)37-17-23-11-7-8-13-25(23)31-45-46-47-48(31)16-15-21(3)27-19-39-50-30(27)42-35(56(6,53)54)44-33(50)40-22(4)24-12-9-10-14-28(24)36/h7-14,18-22H,15-17H2,1-6H3,(H,37,41,43)(H,40,42,44).

What are the key properties of N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?

N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 819.38 g/mol, XLogP of 4.78, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[1-[3-[4-[1-(2-chlorophenyl)ethylamino]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]butyl]tetrazol-5-yl]phenyl]methyl]-2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 123429516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).