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

C54H65N15O4 — CID 157212746

IUPAC4-(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
SMILESC=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c(CC)cnn34)c2)cc1.C=CC(=O)Nc1cccc(Nc2nc(N3CCCCC3CCO)nc3c(CC)cnn23)c1
InChIInChI=1S/C31H36N8O2.C23H29N7O2/c1-4-21(3)33-24-14-12-23(13-15-24)29(41)34-25-9-8-10-26(19-25)35-31-37-30(36-28-22(5-2)20-32-39(28)31)38-17-7-6-11-27(38)16-18-40;1-3-16-15-24-30-21(16)27-22(29-12-6-5-10-19(29)11-13-31)28-23(30)26-18-9-7-8-17(14-18)25-20(32)4-2/h4,8-10,12-15,19-20,27,33,40H,1,3,5-7,11,16-18H2,2H3,(H,34,41)(H,35,36,37);4,7-9,14-15,19,31H,2-3,5-6,10-13H2,1H3,(H,25,32)(H,26,27,28)
InChIKeyASBMZYVWIIKZGN-UHFFFAOYSA-N
MW988.21 g/mol
LogP8.83
Rot. Bonds19

About 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

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 (PubChem CID 157212746) has the molecular formula C54H65N15O4 and a molecular weight of 988.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID157212746
Molecular FormulaC54H65N15O4
Molecular Weight988.21 g/mol
Exact Mass987.53
IUPAC Name4-(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
SMILESC=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c(CC)cnn34)c2)cc1.C=CC(=O)Nc1cccc(Nc2nc(N3CCCCC3CCO)nc3c(CC)cnn23)c1
InChIInChI=1S/C31H36N8O2.C23H29N7O2/c1-4-21(3)33-24-14-12-23(13-15-24)29(41)34-25-9-8-10-26(19-25)35-31-37-30(36-28-22(5-2)20-32-39(28)31)38-17-7-6-11-27(38)16-18-40;1-3-16-15-24-30-21(16)27-22(29-12-6-5-10-19(29)11-13-31)28-23(30)26-18-9-7-8-17(14-18)25-20(32)4-2/h4,8-10,12-15,19-20,27,33,40H,1,3,5-7,11,16-18H2,2H3,(H,34,41)(H,35,36,37);4,7-9,14-15,19,31H,2-3,5-6,10-13H2,1H3,(H,25,32)(H,26,27,28)
InChIKeyASBMZYVWIIKZGN-UHFFFAOYSA-N
XLogP8.83
TPSA227.39 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500988.21
LogP ≤ 58.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 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
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
PROTAC CDK9 degrader-4
CID 146396646
US9873709, Example 2-8
CID 117950386
US9873709, Example 2-9
CID 117950401
US9873709, Example 2-408
CID 117950578
US9873709, Example 1-293
CID 117950650
US9873709, Example 2-22
CID 121434881
US9873709, Example 1-2
CID 121434917

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c(CC)cnn34)c2)cc1.C=CC(=O)Nc1cccc(Nc2nc(N3CCCCC3CCO)nc3c(CC)cnn23)c1.
What is the InChIKey of 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?
The InChIKey is ASBMZYVWIIKZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2.C23H29N7O2/c1-4-21(3)33-24-14-12-23(13-15-24)29(41)34-25-9-8-10-26(19-25)35-31-37-30(36-28-22(5-2)20-32-39(28)31)38-17-7-6-11-27(38)16-18-40;1-3-16-15-24-30-21(16)27-22(29-12-6-5-10-19(29)11-13-31)28-23(30)26-18-9-7-8-17(14-18)25-20(32)4-2/h4,8-10,12-15,19-20,27,33,40H,1,3,5-7,11,16-18H2,2H3,(H,34,41)(H,35,36,37);4,7-9,14-15,19,31H,2-3,5-6,10-13H2,1H3,(H,25,32)(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 988.21 g/mol, XLogP of 8.83, 19 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157212746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).