N-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide

C23H26N8O — CID 44580861

IUPACN-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIInChI=1S/C23H26N8O/c1-3-30(4-2)14-13-24-22(32)17-7-5-8-18(15-17)28-23-25-12-10-20(29-23)19-16-27-31-21(19)9-6-11-26-31/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,24,32)(H,25,28,29)
InChIKeyZJCKMANGHDJUQT-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.00
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide

N-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 44580861) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID44580861
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC NameN-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIInChI=1S/C23H26N8O/c1-3-30(4-2)14-13-24-22(32)17-7-5-8-18(15-17)28-23-25-12-10-20(29-23)19-16-27-31-21(19)9-6-11-26-31/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,24,32)(H,25,28,29)
InChIKeyZJCKMANGHDJUQT-UHFFFAOYSA-N
XLogP3.00
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide (CID 44580861) is N-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide is CCN(CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is ZJCKMANGHDJUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-3-30(4-2)14-13-24-22(32)17-7-5-8-18(15-17)28-23-25-12-10-20(29-23)19-16-27-31-21(19)9-6-11-26-31/h5-12,15-16H,3-4,13-14H2,1-2H3,(H,24,32)(H,25,28,29).
What are the key properties of N-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 430.52 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 44580861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).