(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone

C33H35FN8O4S3 — CID 123536079

IUPAC(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone
SMILESCc1nnc2sc(C(=O)N3CCCC3CNc3c(C(=O)N4CC(F)(c5ccc(S(C)(=O)=O)cc5)C4)sc4nnc(C)c(C)c34)c(N)c2c1C
InChIInChI=1S/C33H35FN8O4S3/c1-16-18(3)37-39-29-23(16)25(35)27(47-29)32(44)42-12-6-7-21(42)13-36-26-24-17(2)19(4)38-40-30(24)48-28(26)31(43)41-14-33(34,15-41)20-8-10-22(11-9-20)49(5,45)46/h8-11,21,36H,6-7,12-15,35H2,1-5H3
InChIKeySNBBPYYGINIJHV-UHFFFAOYSA-N
MW722.89 g/mol
LogP4.95
Rot. Bonds7

About (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone

(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 123536079) has the molecular formula C33H35FN8O4S3 and a molecular weight of 722.89 g/mol. Its IUPAC name is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID123536079
Molecular FormulaC33H35FN8O4S3
Molecular Weight722.89 g/mol
Exact Mass722.19
IUPAC Name(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone
SMILESCc1nnc2sc(C(=O)N3CCCC3CNc3c(C(=O)N4CC(F)(c5ccc(S(C)(=O)=O)cc5)C4)sc4nnc(C)c(C)c34)c(N)c2c1C
InChIInChI=1S/C33H35FN8O4S3/c1-16-18(3)37-39-29-23(16)25(35)27(47-29)32(44)42-12-6-7-21(42)13-36-26-24-17(2)19(4)38-40-30(24)48-28(26)31(43)41-14-33(34,15-41)20-8-10-22(11-9-20)49(5,45)46/h8-11,21,36H,6-7,12-15,35H2,1-5H3
InChIKeySNBBPYYGINIJHV-UHFFFAOYSA-N
XLogP4.95
TPSA164.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.89
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone (CID 123536079) is (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone is Cc1nnc2sc(C(=O)N3CCCC3CNc3c(C(=O)N4CC(F)(c5ccc(S(C)(=O)=O)cc5)C4)sc4nnc(C)c(C)c34)c(N)c2c1C.
What is the InChIKey of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is SNBBPYYGINIJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN8O4S3/c1-16-18(3)37-39-29-23(16)25(35)27(47-29)32(44)42-12-6-7-21(42)13-36-26-24-17(2)19(4)38-40-30(24)48-28(26)31(43)41-14-33(34,15-41)20-8-10-22(11-9-20)49(5,45)46/h8-11,21,36H,6-7,12-15,35H2,1-5H3.
What are the key properties of (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone?
(5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 722.89 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[2-[[[6-[3-fluoro-3-(4-methylsulfonylphenyl)azetidine-1-carbonyl]-3,4-dimethylthieno[2,3-c]pyridazin-5-yl]amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 123536079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).