2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C22H24N8S — CID 133281339

IUPAC2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1cc2nncn2nc1N1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C22H24N8S/c1-2-4-16-15(3-1)19-21(24-20(14-5-6-14)25-22(19)31-16)29-11-9-28(10-12-29)18-8-7-17-26-23-13-30(17)27-18/h7-8,13-14H,1-6,9-12H2
InChIKeySHWVNUYWPQCEEA-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.21
Rot. Bonds3

About 2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 133281339) has the molecular formula C22H24N8S and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID133281339
Molecular FormulaC22H24N8S
Molecular Weight432.56 g/mol
Exact Mass432.18
IUPAC Name2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1cc2nncn2nc1N1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C22H24N8S/c1-2-4-16-15(3-1)19-21(24-20(14-5-6-14)25-22(19)31-16)29-11-9-28(10-12-29)18-8-7-17-26-23-13-30(17)27-18/h7-8,13-14H,1-6,9-12H2
InChIKeySHWVNUYWPQCEEA-UHFFFAOYSA-N
XLogP3.21
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2-cyclopropyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133280091
2-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2-oxazolidine
CID 75455039
[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 42799479
4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 48930568
4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-N-propylpiperazine-1-carbothioamide
CID 3212856
[4-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 42799482
2-[5-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrazol-1-yl]ethanol
CID 133280147
1-[4-(5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42803049
[4-(5-cyclohexyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 42803055
2-[1-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]oxyethanol
CID 133315164
(E)-1-[4-(2-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42799539
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 133281339) is 2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1cc2nncn2nc1N1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is SHWVNUYWPQCEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8S/c1-2-4-16-15(3-1)19-21(24-20(14-5-6-14)25-22(19)31-16)29-11-9-28(10-12-29)18-8-7-17-26-23-13-30(17)27-18/h7-8,13-14H,1-6,9-12H2.
What are the key properties of 2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 432.56 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 133281339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).