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

C29H34N8O3 — CID 134301265

IUPAC4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)cc1
InChIInChI=1S/C29H34N8O3/c1-18(2)25-17-30-37-26(25)34-29(40-24-12-14-36(4)15-13-24)35-28(37)33-23-7-5-6-22(16-23)32-27(39)20-8-10-21(11-9-20)31-19(3)38/h5-11,16-18,24H,12-15H2,1-4H3,(H,31,38)(H,32,39)(H,33,34,35)
InChIKeyNMUFMRZVUYHPPD-UHFFFAOYSA-N
MW542.64 g/mol
LogP4.68
Rot. Bonds8

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

4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide (PubChem CID 134301265) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
PubChem CID134301265
Molecular FormulaC29H34N8O3
Molecular Weight542.64 g/mol
Exact Mass542.28
IUPAC Name4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)cc1
InChIInChI=1S/C29H34N8O3/c1-18(2)25-17-30-37-26(25)34-29(40-24-12-14-36(4)15-13-24)35-28(37)33-23-7-5-6-22(16-23)32-27(39)20-8-10-21(11-9-20)31-19(3)38/h5-11,16-18,24H,12-15H2,1-4H3,(H,31,38)(H,32,39)(H,33,34,35)
InChIKeyNMUFMRZVUYHPPD-UHFFFAOYSA-N
XLogP4.68
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
CID 122517847
4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
CID 161376803
4-[[(E)-4-(dimethylamino)but-2-enoyl]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
CID 118424181
N-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]pyrrolidine-3-carboxamide
CID 122517813
2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71731503
3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 122517786
N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 146180336
(4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate
CID 177358833
tert-butyl 3-[[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 134281390
N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide
CID 146324668
1-[3-[2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 157381339
tert-butyl (3R)-3-[4-[[3-[[3-(2-fluoroprop-2-enoylamino)benzoyl]amino]phenyl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxypiperidine-1-carboxylate
CID 170358344

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide (CID 134301265) is 4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide is CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(OC4CCN(C)CC4)nc4c(C(C)C)cnn34)c2)cc1.
What is the InChIKey of 4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide?
The InChIKey is NMUFMRZVUYHPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-18(2)25-17-30-37-26(25)34-29(40-24-12-14-36(4)15-13-24)35-28(37)33-23-7-5-6-22(16-23)32-27(39)20-8-10-21(11-9-20)31-19(3)38/h5-11,16-18,24H,12-15H2,1-4H3,(H,31,38)(H,32,39)(H,33,34,35).
What are the key properties of 4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide?
4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide has a molecular weight of 542.64 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 134301265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).