4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one

C30H39N7O4S — CID 142103168

IUPAC4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CCC)CC2)cc1-c1nc2c(c(=O)[nH]1)=NN(Cc1ccccn1)CC=2CC
InChIInChI=1S/C30H39N7O4S/c1-4-13-35-14-16-37(17-15-35)42(39,40)24-10-11-26(41-18-5-2)25(19-24)29-32-27-22(6-3)20-36(34-28(27)30(38)33-29)21-23-9-7-8-12-31-23/h7-12,19H,4-6,13-18,20-21H2,1-3H3,(H,32,33,38)
InChIKeyCIHAXNZPDUEONB-UHFFFAOYSA-N
MW593.75 g/mol
LogP1.95
Rot. Bonds11

About 4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one

4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one (PubChem CID 142103168) has the molecular formula C30H39N7O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is 4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one.

Molecular Properties

Compound Name4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one
PubChem CID142103168
Molecular FormulaC30H39N7O4S
Molecular Weight593.75 g/mol
Exact Mass593.28
IUPAC Name4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CCC)CC2)cc1-c1nc2c(c(=O)[nH]1)=NN(Cc1ccccn1)CC=2CC
InChIInChI=1S/C30H39N7O4S/c1-4-13-35-14-16-37(17-15-35)42(39,40)24-10-11-26(41-18-5-2)25(19-24)29-32-27-22(6-3)20-36(34-28(27)30(38)33-29)21-23-9-7-8-12-31-23/h7-12,19H,4-6,13-18,20-21H2,1-3H3,(H,32,33,38)
InChIKeyCIHAXNZPDUEONB-UHFFFAOYSA-N
XLogP1.95
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135548000
3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135987361
5-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-3-propyl-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139983349
2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
CID 135430829
2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 142477635
1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 135770588
5-[5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 10230401
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
4-ethyl-2-[5-(3-fluoro-4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1H-pyrimidin-6-one
CID 141227583
2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 172560681
3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide
CID 162443984
2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate
CID 137315704

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one?
The IUPAC name of 4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one (CID 142103168) is 4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one.
What is the SMILES notation for 4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one?
The canonical SMILES for 4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one is CCCOc1ccc(S(=O)(=O)N2CCN(CCC)CC2)cc1-c1nc2c(c(=O)[nH]1)=NN(Cc1ccccn1)CC=2CC.
What is the InChIKey of 4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one?
The InChIKey is CIHAXNZPDUEONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4S/c1-4-13-35-14-16-37(17-15-35)42(39,40)24-10-11-26(41-18-5-2)25(19-24)29-32-27-22(6-3)20-36(34-28(27)30(38)33-29)21-23-9-7-8-12-31-23/h7-12,19H,4-6,13-18,20-21H2,1-3H3,(H,32,33,38).
What are the key properties of 4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one?
4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one has a molecular weight of 593.75 g/mol, XLogP of 1.95, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-3,7-dihydropyrimido[5,4-c]pyridazin-8-one is sourced from PubChem (CID 142103168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).