tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate

C31H36FN9O3S — CID 164709792

IUPACtert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate
SMILESCCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cc5c(=O)n(C)nc(C6CN(C(=O)OC(C)(C)C)C6)c5s4)n3)nc1)C2
InChIInChI=1S/C31H36FN9O3S/c1-6-39-14-31(15-39)16-41(17-31)19-7-8-23(33-10-19)35-28-34-11-21(32)25(36-28)22-9-20-26(45-22)24(37-38(5)27(20)42)18-12-40(13-18)29(43)44-30(2,3)4/h7-11,18H,6,12-17H2,1-5H3,(H,33,34,35,36)
InChIKeyWFRGJVMNASTFDG-UHFFFAOYSA-N
MW633.75 g/mol
LogP4.21
Rot. Bonds6

About tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate

tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate (PubChem CID 164709792) has the molecular formula C31H36FN9O3S and a molecular weight of 633.75 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate
PubChem CID164709792
Molecular FormulaC31H36FN9O3S
Molecular Weight633.75 g/mol
Exact Mass633.26
IUPAC Nametert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate
SMILESCCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cc5c(=O)n(C)nc(C6CN(C(=O)OC(C)(C)C)C6)c5s4)n3)nc1)C2
InChIInChI=1S/C31H36FN9O3S/c1-6-39-14-31(15-39)16-41(17-31)19-7-8-23(33-10-19)35-28-34-11-21(32)25(36-28)22-9-20-26(45-22)24(37-38(5)27(20)42)18-12-40(13-18)29(43)44-30(2,3)4/h7-11,18H,6,12-17H2,1-5H3,(H,33,34,35,36)
InChIKeyWFRGJVMNASTFDG-UHFFFAOYSA-N
XLogP4.21
TPSA121.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate 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 tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate (CID 164709792) is tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate is CCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cc5c(=O)n(C)nc(C6CN(C(=O)OC(C)(C)C)C6)c5s4)n3)nc1)C2.
What is the InChIKey of tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate?
The InChIKey is WFRGJVMNASTFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN9O3S/c1-6-39-14-31(15-39)16-41(17-31)19-7-8-23(33-10-19)35-28-34-11-21(32)25(36-28)22-9-20-26(45-22)24(37-38(5)27(20)42)18-12-40(13-18)29(43)44-30(2,3)4/h7-11,18H,6,12-17H2,1-5H3,(H,33,34,35,36).
What are the key properties of tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate?
tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate has a molecular weight of 633.75 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-4-oxothieno[2,3-d]pyridazin-7-yl]azetidine-1-carboxylate is sourced from PubChem (CID 164709792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).