4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide

C55H66N16O8S — CID 158961584

IUPAC4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide
SMILESCC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(S(C)(=O)=O)nc12.CN1CCC(O)CC1
InChIInChI=1S/C27H32N8O2.C22H21N7O5S.C6H13NO/c1-17(2)23-16-29-35-24(23)32-27(37-22-11-13-34(3)14-12-22)33-26(35)31-21-6-4-5-20(15-21)30-25(36)18-7-9-19(28)10-8-18;1-13(2)18-12-23-28-19(18)26-22(35(3,33)34)27-21(28)25-16-6-4-5-15(11-16)24-20(30)14-7-9-17(10-8-14)29(31)32;1-7-4-2-6(8)3-5-7/h4-10,15-17,22H,11-14,28H2,1-3H3,(H,30,36)(H,31,32,33);4-13H,1-3H3,(H,24,30)(H,25,26,27);6,8H,2-5H2,1H3
InChIKeyJMROWXCDIAUNDB-UHFFFAOYSA-N
MW1111.30 g/mol
LogP7.93
Rot. Bonds14

About 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide

4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide (PubChem CID 158961584) has the molecular formula C55H66N16O8S and a molecular weight of 1111.30 g/mol. Its IUPAC name is 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide
PubChem CID158961584
Molecular FormulaC55H66N16O8S
Molecular Weight1111.30 g/mol
Exact Mass1110.50
IUPAC Name4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide
SMILESCC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(S(C)(=O)=O)nc12.CN1CCC(O)CC1
InChIInChI=1S/C27H32N8O2.C22H21N7O5S.C6H13NO/c1-17(2)23-16-29-35-24(23)32-27(37-22-11-13-34(3)14-12-22)33-26(35)31-21-6-4-5-20(15-21)30-25(36)18-7-9-19(28)10-8-18;1-13(2)18-12-23-28-19(18)26-22(35(3,33)34)27-21(28)25-16-6-4-5-15(11-16)24-20(30)14-7-9-17(10-8-14)29(31)32;1-7-4-2-6(8)3-5-7/h4-10,15-17,22H,11-14,28H2,1-3H3,(H,30,36)(H,31,32,33);4-13H,1-3H3,(H,24,30)(H,25,26,27);6,8H,2-5H2,1H3
InChIKeyJMROWXCDIAUNDB-UHFFFAOYSA-N
XLogP7.93
TPSA307.66 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001111.30
LogP ≤ 57.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide with MolForge

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Related Compounds

N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-nitrobenzamide
CID 118418540
N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-4-nitrobenzamide
CID 122517853
4-[4-(dimethylamino)but-2-enoylamino]-N-[2-[[[2-[1-[2-[methyl-[4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-4-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
CID 124025130
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[5-[2-[4-[[2-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methylamino]phenyl]methylamino]-2-(1-methylpiperidin-4-yl)oxypyrazolo[1,5-a][1,3,5]triazin-8-yl]propyl]-2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
CID 129273892
N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide
CID 134281337
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[2-[[[2-[1-[2-[methyl-[(E)-4-[4-[[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]anilino]methyl]anilino]-4-oxobut-2-enyl]amino]ethyl]piperidin-4-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide
CID 144940373
carbon dioxide;(E)-4-(dimethylamino)-N-[4-[4-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]piperidine-1-carbonyl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-phenylbut-2-enamide;2-(1-methylpiperidin-4-yl)oxy-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 157129207
4-(buta-1,3-dien-2-ylamino)-N-[3-[[8-ethyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;N-[3-[[8-ethyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide
CID 157212746
Tert-butyl 4-[2-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-2-oxoethyl]piperidine-1-carboxylate;1-methylpiperidin-4-ol
CID 157440737
4-amino-N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]benzamide;N-[2-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-nitrobenzamide;nickel
CID 157737785
4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;(E)-4-bromobut-2-enoic acid;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;propane
CID 158054215
4-(buta-1,3-dien-2-ylamino)-N-[3-[[8-ethyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;N-[3-[[8-ethyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 158189049

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide?
The IUPAC name of 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide (CID 158961584) is 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide?
The canonical SMILES for 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide is CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(OC3CCN(C)CC3)nc12.CC(C)c1cnn2c(Nc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc(S(C)(=O)=O)nc12.CN1CCC(O)CC1.
What is the InChIKey of 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide?
The InChIKey is JMROWXCDIAUNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2.C22H21N7O5S.C6H13NO/c1-17(2)23-16-29-35-24(23)32-27(37-22-11-13-34(3)14-12-22)33-26(35)31-21-6-4-5-20(15-21)30-25(36)18-7-9-19(28)10-8-18;1-13(2)18-12-23-28-19(18)26-22(35(3,33)34)27-21(28)25-16-6-4-5-15(11-16)24-20(30)14-7-9-17(10-8-14)29(31)32;1-7-4-2-6(8)3-5-7/h4-10,15-17,22H,11-14,28H2,1-3H3,(H,30,36)(H,31,32,33);4-13H,1-3H3,(H,24,30)(H,25,26,27);6,8H,2-5H2,1H3.
What are the key properties of 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide?
4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide has a molecular weight of 1111.30 g/mol, XLogP of 7.93, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide;1-methylpiperidin-4-ol;N-[3-[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 158961584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).