4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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

C63H73N15O4 — CID 158217525

IUPAC4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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
SMILESC=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCCC4CCO)nc4c(CC)cnn34)c2)cc1.C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c(CC)cnn34)c2)cc1
InChIInChI=1S/C32H37N7O2.C31H36N8O2/c1-4-22(3)34-25-14-12-24(13-15-25)32(41)36-27-10-8-9-26(19-27)35-30-20-29(37-31-23(5-2)21-33-39(30)31)38-17-7-6-11-28(38)16-18-40;1-4-21(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/h4,8-10,12-15,19-21,28,34-35,40H,1,3,5-7,11,16-18H2,2H3,(H,36,41);4,8-10,12-15,19-20,27,33,40H,1,3,5-7,11,16-18H2,2H3,(H,34,41)(H,35,36,37)
InChIKeyGCVNLMGPMPBKOE-UHFFFAOYSA-N
MW1104.38 g/mol
LogP11.68
Rot. Bonds22

About 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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

4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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 (PubChem CID 158217525) has the molecular formula C63H73N15O4 and a molecular weight of 1104.38 g/mol. Its IUPAC name is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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.

Molecular Properties

Compound Name4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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
PubChem CID158217525
Molecular FormulaC63H73N15O4
Molecular Weight1104.38 g/mol
Exact Mass1103.60
IUPAC Name4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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
SMILESC=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCCC4CCO)nc4c(CC)cnn34)c2)cc1.C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c(CC)cnn34)c2)cc1
InChIInChI=1S/C32H37N7O2.C31H36N8O2/c1-4-22(3)34-25-14-12-24(13-15-25)32(41)36-27-10-8-9-26(19-27)35-30-20-29(37-31-23(5-2)21-33-39(30)31)38-17-7-6-11-28(38)16-18-40;1-4-21(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/h4,8-10,12-15,19-21,28,34-35,40H,1,3,5-7,11,16-18H2,2H3,(H,36,41);4,8-10,12-15,19-20,27,33,40H,1,3,5-7,11,16-18H2,2H3,(H,34,41)(H,35,36,37)
InChIKeyGCVNLMGPMPBKOE-UHFFFAOYSA-N
XLogP11.68
TPSA226.53 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001104.38
LogP ≤ 511.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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 with MolForge

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Related Compounds

2-[(4-Hydroxycyclohexyl)amino]-4-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]benzamide
CID 49871988
US9873709, Example 2-217
CID 117951040
PROTAC CDK9 degrader-4
CID 146396646
US9873709, Example 2-90
CID 117950686
US9873709, Example 2-297
CID 117950667
US9873709, Example 2-235
CID 117951051
US9873709, Example 2-8
CID 117950386
US9873709, Example 2-9
CID 117950401
US9873709, Example 1-302
CID 117950561
US9873709, Example 2-408
CID 117950578
US9873709, Example 1-293
CID 117950650
US9873709, Example 2-22
CID 121434881

Frequently Asked Questions

What is the IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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?
The IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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 (CID 158217525) is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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.
What is the SMILES notation for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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?
The canonical SMILES for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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 is C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCCC4CCO)nc4c(CC)cnn34)c2)cc1.C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3nc(N4CCCCC4CCO)nc4c(CC)cnn34)c2)cc1.
What is the InChIKey of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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?
The InChIKey is GCVNLMGPMPBKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2.C31H36N8O2/c1-4-22(3)34-25-14-12-24(13-15-25)32(41)36-27-10-8-9-26(19-27)35-30-20-29(37-31-23(5-2)21-33-39(30)31)38-17-7-6-11-28(38)16-18-40;1-4-21(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/h4,8-10,12-15,19-21,28,34-35,40H,1,3,5-7,11,16-18H2,2H3,(H,36,41);4,8-10,12-15,19-20,27,33,40H,1,3,5-7,11,16-18H2,2H3,(H,34,41)(H,35,36,37).
What are the key properties of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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?
4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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 has a molecular weight of 1104.38 g/mol, XLogP of 11.68, 22 rotatable bonds, 8 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-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;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 is sourced from PubChem (CID 158217525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).