2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C43H58N12O4S2 — CID 158902993

IUPAC2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(NCc3ccccc3S(C)=O)nc(OC3CCCCC3)nc12.[H]N=S(C)(=O)c1ccccc1CNc1nc(O[C@@H]2CCCNC2)nc2c(C(C)C)cnn12
InChIInChI=1S/C22H29N5O2S.C21H29N7O2S/c1-15(2)18-14-24-27-20(18)25-22(29-17-10-5-4-6-11-17)26-21(27)23-13-16-9-7-8-12-19(16)30(3)28;1-14(2)17-13-25-28-19(17)26-21(30-16-8-6-10-23-12-16)27-20(28)24-11-15-7-4-5-9-18(15)31(3,22)29/h7-9,12,14-15,17H,4-6,10-11,13H2,1-3H3,(H,23,25,26);4-5,7,9,13-14,16,22-23H,6,8,10-12H2,1-3H3,(H,24,26,27)/t;16-,31?/m.1/s1
InChIKeyJFRKCZJLQIHXLF-KZEQEXJOSA-N
MW871.15 g/mol
LogP7.33
Rot. Bonds14

About 2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 158902993) has the molecular formula C43H58N12O4S2 and a molecular weight of 871.15 g/mol. Its IUPAC name is 2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID158902993
Molecular FormulaC43H58N12O4S2
Molecular Weight871.15 g/mol
Exact Mass870.41
IUPAC Name2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCC(C)c1cnn2c(NCc3ccccc3S(C)=O)nc(OC3CCCCC3)nc12.[H]N=S(C)(=O)c1ccccc1CNc1nc(O[C@@H]2CCCNC2)nc2c(C(C)C)cnn12
InChIInChI=1S/C22H29N5O2S.C21H29N7O2S/c1-15(2)18-14-24-27-20(18)25-22(29-17-10-5-4-6-11-17)26-21(27)23-13-16-9-7-8-12-19(16)30(3)28;1-14(2)17-13-25-28-19(17)26-21(30-16-8-6-10-23-12-16)27-20(28)24-11-15-7-4-5-9-18(15)31(3,22)29/h7-9,12,14-15,17H,4-6,10-11,13H2,1-3H3,(H,23,25,26);4-5,7,9,13-14,16,22-23H,6,8,10-12H2,1-3H3,(H,24,26,27)/t;16-,31?/m.1/s1
InChIKeyJFRKCZJLQIHXLF-KZEQEXJOSA-N
XLogP7.33
TPSA198.70 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.15
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 158902993) is 2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is CC(C)c1cnn2c(NCc3ccccc3S(C)=O)nc(OC3CCCCC3)nc12.[H]N=S(C)(=O)c1ccccc1CNc1nc(O[C@@H]2CCCNC2)nc2c(C(C)C)cnn12.
What is the InChIKey of 2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is JFRKCZJLQIHXLF-KZEQEXJOSA-N. The full InChI is InChI=1S/C22H29N5O2S.C21H29N7O2S/c1-15(2)18-14-24-27-20(18)25-22(29-17-10-5-4-6-11-17)26-21(27)23-13-16-9-7-8-12-19(16)30(3)28;1-14(2)17-13-25-28-19(17)26-21(30-16-8-6-10-23-12-16)27-20(28)24-11-15-7-4-5-9-18(15)31(3,22)29/h7-9,12,14-15,17H,4-6,10-11,13H2,1-3H3,(H,23,25,26);4-5,7,9,13-14,16,22-23H,6,8,10-12H2,1-3H3,(H,24,26,27)/t;16-,31?/m.1/s1.
What are the key properties of 2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 871.15 g/mol, XLogP of 7.33, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 158902993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).