1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone

C59H83N13O4 — CID 160851574

IUPAC1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone
SMILESCC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCC(N)CC4)c3)nc(OC3CCN(C)CC3)nc12.CC1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)CC1
InChIInChI=1S/C30H42N6O2.C29H41N7O2/c1-20(2)26-19-32-36-28(26)33-30(38-25-12-14-35(4)15-13-25)34-29(36)31-18-23-7-5-6-22(16-23)17-27(37)24-10-8-21(3)9-11-24;1-19(2)25-18-32-36-27(25)33-29(38-24-11-13-35(3)14-12-24)34-28(36)31-17-21-6-4-5-20(15-21)16-26(37)22-7-9-23(30)10-8-22/h5-7,16,19-21,24-25H,8-15,17-18H2,1-4H3,(H,31,33,34);4-6,15,18-19,22-24H,7-14,16-17,30H2,1-3H3,(H,31,33,34)
InChIKeySJIDIBQJYQJNGV-UHFFFAOYSA-N
MW1038.40 g/mol
LogP9.23
Rot. Bonds18

About 1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone

1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone (PubChem CID 160851574) has the molecular formula C59H83N13O4 and a molecular weight of 1038.40 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone
PubChem CID160851574
Molecular FormulaC59H83N13O4
Molecular Weight1038.40 g/mol
Exact Mass1037.67
IUPAC Name1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone
SMILESCC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCC(N)CC4)c3)nc(OC3CCN(C)CC3)nc12.CC1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)CC1
InChIInChI=1S/C30H42N6O2.C29H41N7O2/c1-20(2)26-19-32-36-28(26)33-30(38-25-12-14-35(4)15-13-25)34-29(36)31-18-23-7-5-6-22(16-23)17-27(37)24-10-8-21(3)9-11-24;1-19(2)25-18-32-36-27(25)33-29(38-24-11-13-35(3)14-12-24)34-28(36)31-17-21-6-4-5-20(15-21)16-26(37)22-7-9-23(30)10-8-22/h5-7,16,19-21,24-25H,8-15,17-18H2,1-4H3,(H,31,33,34);4-6,15,18-19,22-24H,7-14,16-17,30H2,1-3H3,(H,31,33,34)
InChIKeySJIDIBQJYQJNGV-UHFFFAOYSA-N
XLogP9.23
TPSA195.32 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.40
LogP ≤ 59.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone with MolForge

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Related Compounds

4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide
CID 146396621
4-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]butanamide
CID 146396677
6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide
CID 146396686
6-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]piperazin-1-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]hexanamide
CID 146396688
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]heptanamide
CID 153403663
4-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentyl]-N-[4-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]piperazine-1-carboxamide
CID 152921700
1-[3-[2-[2-Fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]piperidin-1-yl]prop-2-en-1-one
CID 147293702
1-[4-[2-[3-[[[2-(3-Fluoro-1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one
CID 147902278
1-[4-[2-[2-Fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one
CID 148372867
(E)-5-(3-fluoropiperidin-1-yl)-1-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pent-3-en-2-one
CID 157089861
(E)-5-(dimethylamino)-1-[4-[2-[2-fluoro-5-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]pent-3-en-2-one
CID 158409039
1-[4-[2-[4-Fluoro-3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]cyclohexyl]but-3-en-2-one
CID 158553581

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone (CID 160851574) is 1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone is CC(C)c1cnn2c(NCc3cccc(CC(=O)C4CCC(N)CC4)c3)nc(OC3CCN(C)CC3)nc12.CC1CCC(C(=O)Cc2cccc(CNc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)CC1.
What is the InChIKey of 1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone?
The InChIKey is SJIDIBQJYQJNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O2.C29H41N7O2/c1-20(2)26-19-32-36-28(26)33-30(38-25-12-14-35(4)15-13-25)34-29(36)31-18-23-7-5-6-22(16-23)17-27(37)24-10-8-21(3)9-11-24;1-19(2)25-18-32-36-27(25)33-29(38-24-11-13-35(3)14-12-24)34-28(36)31-17-21-6-4-5-20(15-21)16-26(37)22-7-9-23(30)10-8-22/h5-7,16,19-21,24-25H,8-15,17-18H2,1-4H3,(H,31,33,34);4-6,15,18-19,22-24H,7-14,16-17,30H2,1-3H3,(H,31,33,34).
What are the key properties of 1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone?
1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone has a molecular weight of 1038.40 g/mol, XLogP of 9.23, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-(4-methylcyclohexyl)-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 160851574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).