3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one

C48H66N10O4S2 — CID 167607423

IUPAC3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one
SMILESCCCC(CC)C(=O)Cc1cccc(CNc2nc(SC)nc3c(C(C)C)cnn23)c1.CCCCCCC(=O)Cc1cccc(CNc2nc(S(C)(=O)=O)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C24H33N5O3S.C24H33N5OS/c1-5-6-7-8-12-20(30)14-18-10-9-11-19(13-18)15-25-23-28-24(33(4,31)32)27-22-21(17(2)3)16-26-29(22)23;1-6-9-19(7-2)21(30)13-17-10-8-11-18(12-17)14-25-23-28-24(31-5)27-22-20(16(3)4)15-26-29(22)23/h9-11,13,16-17H,5-8,12,14-15H2,1-4H3,(H,25,27,28);8,10-12,15-16,19H,6-7,9,13-14H2,1-5H3,(H,25,27,28)
InChIKeyKONXNEQDDFUMHZ-UHFFFAOYSA-N
MW911.26 g/mol
LogP9.86
Rot. Bonds23

About 3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one

3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one (PubChem CID 167607423) has the molecular formula C48H66N10O4S2 and a molecular weight of 911.26 g/mol. Its IUPAC name is 3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one.

Molecular Properties

Compound Name3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one
PubChem CID167607423
Molecular FormulaC48H66N10O4S2
Molecular Weight911.26 g/mol
Exact Mass910.47
IUPAC Name3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one
SMILESCCCC(CC)C(=O)Cc1cccc(CNc2nc(SC)nc3c(C(C)C)cnn23)c1.CCCCCCC(=O)Cc1cccc(CNc2nc(S(C)(=O)=O)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C24H33N5O3S.C24H33N5OS/c1-5-6-7-8-12-20(30)14-18-10-9-11-19(13-18)15-25-23-28-24(33(4,31)32)27-22-21(17(2)3)16-26-29(22)23;1-6-9-19(7-2)21(30)13-17-10-8-11-18(12-17)14-25-23-28-24(31-5)27-22-20(16(3)4)15-26-29(22)23/h9-11,13,16-17H,5-8,12,14-15H2,1-4H3,(H,25,27,28);8,10-12,15-16,19H,6-7,9,13-14H2,1-5H3,(H,25,27,28)
InChIKeyKONXNEQDDFUMHZ-UHFFFAOYSA-N
XLogP9.86
TPSA178.50 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.26
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one?
The IUPAC name of 3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one (CID 167607423) is 3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one.
What is the SMILES notation for 3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one?
The canonical SMILES for 3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one is CCCC(CC)C(=O)Cc1cccc(CNc2nc(SC)nc3c(C(C)C)cnn23)c1.CCCCCCC(=O)Cc1cccc(CNc2nc(S(C)(=O)=O)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of 3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one?
The InChIKey is KONXNEQDDFUMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S.C24H33N5OS/c1-5-6-7-8-12-20(30)14-18-10-9-11-19(13-18)15-25-23-28-24(33(4,31)32)27-22-21(17(2)3)16-26-29(22)23;1-6-9-19(7-2)21(30)13-17-10-8-11-18(12-17)14-25-23-28-24(31-5)27-22-20(16(3)4)15-26-29(22)23/h9-11,13,16-17H,5-8,12,14-15H2,1-4H3,(H,25,27,28);8,10-12,15-16,19H,6-7,9,13-14H2,1-5H3,(H,25,27,28).
What are the key properties of 3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one?
3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one has a molecular weight of 911.26 g/mol, XLogP of 9.86, 23 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[3-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]hexan-2-one;1-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]octan-2-one is sourced from PubChem (CID 167607423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).