3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide

C28H30N8O2 — CID 138500207

IUPAC3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide
SMILESCN(C)C/C=C/C(O)Nc1cccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIInChI=1S/C28H30N8O2/c1-35(2)15-5-9-26(37)33-20-7-3-6-19(16-20)28(38)30-13-10-21-17-23-22(11-14-29-27(23)34-21)24-18-32-36-25(24)8-4-12-31-36/h3-9,11-12,14,16-18,26,33,37H,10,13,15H2,1-2H3,(H,29,34)(H,30,38)/b9-5+
InChIKeyPJLLXSOHDWYPRB-WEVVVXLNSA-N
MW510.60 g/mol
LogP3.09
Rot. Bonds10

About 3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide

3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide (PubChem CID 138500207) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide
PubChem CID138500207
Molecular FormulaC28H30N8O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC Name3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide
SMILESCN(C)C/C=C/C(O)Nc1cccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIInChI=1S/C28H30N8O2/c1-35(2)15-5-9-26(37)33-20-7-3-6-19(16-20)28(38)30-13-10-21-17-23-22(11-14-29-27(23)34-21)24-18-32-36-25(24)8-4-12-31-36/h3-9,11-12,14,16-18,26,33,37H,10,13,15H2,1-2H3,(H,29,34)(H,30,38)/b9-5+
InChIKeyPJLLXSOHDWYPRB-WEVVVXLNSA-N
XLogP3.09
TPSA123.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 138491309
3-(dimethylamino)-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]benzamide
CID 110666436
N-[3-(dimethylamino)propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamide
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methyl 3-[[5-[2-(dimethylamino)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
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N-[2-(1H-imidazol-2-yl)ethyl]-3-propan-2-ylbenzamide
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CID 118572866

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide?
The IUPAC name of 3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide (CID 138500207) is 3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide?
The canonical SMILES for 3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide is CN(C)C/C=C/C(O)Nc1cccc(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1.
What is the InChIKey of 3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide?
The InChIKey is PJLLXSOHDWYPRB-WEVVVXLNSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-35(2)15-5-9-26(37)33-20-7-3-6-19(16-20)28(38)30-13-10-21-17-23-22(11-14-29-27(23)34-21)24-18-32-36-25(24)8-4-12-31-36/h3-9,11-12,14,16-18,26,33,37H,10,13,15H2,1-2H3,(H,29,34)(H,30,38)/b9-5+.
What are the key properties of 3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide?
3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide has a molecular weight of 510.60 g/mol, XLogP of 3.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]amino]-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]benzamide is sourced from PubChem (CID 138500207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).