cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene

C42H49ClN8O8S2 — CID 158869034

IUPACcyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene
SMILESCc1ncccc1Oc1ncnc(OC2CC3C=CC(C2)N3)c1C.Cc1ncccc1Oc1ncnc(OC2CC3C=CC(C2)N3S(=O)(=O)C2CC2)c1C.O=S(=O)(Cl)C1CC1
InChIInChI=1S/C21H24N4O4S.C18H20N4O2.C3H5ClO2S/c1-13-20(23-12-24-21(13)29-19-4-3-9-22-14(19)2)28-17-10-15-5-6-16(11-17)25(15)30(26,27)18-7-8-18;1-11-17(23-15-8-13-5-6-14(9-15)22-13)20-10-21-18(11)24-16-4-3-7-19-12(16)2;4-7(5,6)3-1-2-3/h3-6,9,12,15-18H,7-8,10-11H2,1-2H3;3-7,10,13-15,22H,8-9H2,1-2H3;3H,1-2H2
InChIKeyJBPOCYNSTKFLHT-UHFFFAOYSA-N
MW893.49 g/mol
LogP6.36
Rot. Bonds11

About cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene

cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene (PubChem CID 158869034) has the molecular formula C42H49ClN8O8S2 and a molecular weight of 893.49 g/mol. Its IUPAC name is cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Namecyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene
PubChem CID158869034
Molecular FormulaC42H49ClN8O8S2
Molecular Weight893.49 g/mol
Exact Mass892.28
IUPAC Namecyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene
SMILESCc1ncccc1Oc1ncnc(OC2CC3C=CC(C2)N3)c1C.Cc1ncccc1Oc1ncnc(OC2CC3C=CC(C2)N3S(=O)(=O)C2CC2)c1C.O=S(=O)(Cl)C1CC1
InChIInChI=1S/C21H24N4O4S.C18H20N4O2.C3H5ClO2S/c1-13-20(23-12-24-21(13)29-19-4-3-9-22-14(19)2)28-17-10-15-5-6-16(11-17)25(15)30(26,27)18-7-8-18;1-11-17(23-15-8-13-5-6-14(9-15)22-13)20-10-21-18(11)24-16-4-3-7-19-12(16)2;4-7(5,6)3-1-2-3/h3-6,9,12,15-18H,7-8,10-11H2,1-2H3;3-7,10,13-15,22H,8-9H2,1-2H3;3H,1-2H2
InChIKeyJBPOCYNSTKFLHT-UHFFFAOYSA-N
XLogP6.36
TPSA197.81 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.49
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene?
The IUPAC name of cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene (CID 158869034) is cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene is Cc1ncccc1Oc1ncnc(OC2CC3C=CC(C2)N3)c1C.Cc1ncccc1Oc1ncnc(OC2CC3C=CC(C2)N3S(=O)(=O)C2CC2)c1C.O=S(=O)(Cl)C1CC1.
What is the InChIKey of cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene?
The InChIKey is JBPOCYNSTKFLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S.C18H20N4O2.C3H5ClO2S/c1-13-20(23-12-24-21(13)29-19-4-3-9-22-14(19)2)28-17-10-15-5-6-16(11-17)25(15)30(26,27)18-7-8-18;1-11-17(23-15-8-13-5-6-14(9-15)22-13)20-10-21-18(11)24-16-4-3-7-19-12(16)2;4-7(5,6)3-1-2-3/h3-6,9,12,15-18H,7-8,10-11H2,1-2H3;3-7,10,13-15,22H,8-9H2,1-2H3;3H,1-2H2.
What are the key properties of cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene?
cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene has a molecular weight of 893.49 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanesulfonyl chloride;8-cyclopropylsulfonyl-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene;3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 158869034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).