4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one

C23H27N9O — CID 71268933

IUPAC4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCCN1CCN(CCn2cc(Nc3nc(-c4ccccc4)nc4cn[nH]c(=O)c34)cn2)CC1
InChIInChI=1S/C23H27N9O/c1-2-30-8-10-31(11-9-30)12-13-32-16-18(14-25-32)26-22-20-19(15-24-29-23(20)33)27-21(28-22)17-6-4-3-5-7-17/h3-7,14-16H,2,8-13H2,1H3,(H,29,33)(H,26,27,28)
InChIKeyXBUGYSDYZBUELH-UHFFFAOYSA-N
MW445.53 g/mol
LogP1.96
Rot. Bonds7

About 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one

4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 71268933) has the molecular formula C23H27N9O and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID71268933
Molecular FormulaC23H27N9O
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESCCN1CCN(CCn2cc(Nc3nc(-c4ccccc4)nc4cn[nH]c(=O)c34)cn2)CC1
InChIInChI=1S/C23H27N9O/c1-2-30-8-10-31(11-9-30)12-13-32-16-18(14-25-32)26-22-20-19(15-24-29-23(20)33)27-21(28-22)17-6-4-3-5-7-17/h3-7,14-16H,2,8-13H2,1H3,(H,29,33)(H,26,27,28)
InChIKeyXBUGYSDYZBUELH-UHFFFAOYSA-N
XLogP1.96
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one (CID 71268933) is 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one is CCN1CCN(CCn2cc(Nc3nc(-c4ccccc4)nc4cn[nH]c(=O)c34)cn2)CC1.
What is the InChIKey of 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is XBUGYSDYZBUELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O/c1-2-30-8-10-31(11-9-30)12-13-32-16-18(14-25-32)26-22-20-19(15-24-29-23(20)33)27-21(28-22)17-6-4-3-5-7-17/h3-7,14-16H,2,8-13H2,1H3,(H,29,33)(H,26,27,28).
What are the key properties of 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one?
4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 445.53 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-4-yl]amino]-2-phenyl-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71268933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).