5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

C39H33F3N10O2S2 — CID 169237233

IUPAC5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NCc3ccc(-c4ccc(-c5ccc(F)c(F)c5N5CC(NC(=O)c6sc7nnc(C)c(C)c7c6N)C5)nc4F)cc3)c(N)c2c1C
InChIInChI=1S/C39H33F3N10O2S2/c1-16-18(3)48-50-38-27(16)30(43)33(55-38)36(53)45-13-20-5-7-21(8-6-20)23-10-12-26(47-35(23)42)24-9-11-25(40)29(41)32(24)52-14-22(15-52)46-37(54)34-31(44)28-17(2)19(4)49-51-39(28)56-34/h5-12,22H,13-15,43-44H2,1-4H3,(H,45,53)(H,46,54)
InChIKeyKFOTYPCNXUXZCS-UHFFFAOYSA-N
MW794.89 g/mol
LogP6.79
Rot. Bonds8

About 5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide

5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 169237233) has the molecular formula C39H33F3N10O2S2 and a molecular weight of 794.89 g/mol. Its IUPAC name is 5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID169237233
Molecular FormulaC39H33F3N10O2S2
Molecular Weight794.89 g/mol
Exact Mass794.22
IUPAC Name5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NCc3ccc(-c4ccc(-c5ccc(F)c(F)c5N5CC(NC(=O)c6sc7nnc(C)c(C)c7c6N)C5)nc4F)cc3)c(N)c2c1C
InChIInChI=1S/C39H33F3N10O2S2/c1-16-18(3)48-50-38-27(16)30(43)33(55-38)36(53)45-13-20-5-7-21(8-6-20)23-10-12-26(47-35(23)42)24-9-11-25(40)29(41)32(24)52-14-22(15-52)46-37(54)34-31(44)28-17(2)19(4)49-51-39(28)56-34/h5-12,22H,13-15,43-44H2,1-4H3,(H,45,53)(H,46,54)
InChIKeyKFOTYPCNXUXZCS-UHFFFAOYSA-N
XLogP6.79
TPSA177.93 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.89
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 169237233) is 5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NCc3ccc(-c4ccc(-c5ccc(F)c(F)c5N5CC(NC(=O)c6sc7nnc(C)c(C)c7c6N)C5)nc4F)cc3)c(N)c2c1C.
What is the InChIKey of 5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is KFOTYPCNXUXZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F3N10O2S2/c1-16-18(3)48-50-38-27(16)30(43)33(55-38)36(53)45-13-20-5-7-21(8-6-20)23-10-12-26(47-35(23)42)24-9-11-25(40)29(41)32(24)52-14-22(15-52)46-37(54)34-31(44)28-17(2)19(4)49-51-39(28)56-34/h5-12,22H,13-15,43-44H2,1-4H3,(H,45,53)(H,46,54).
What are the key properties of 5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 794.89 g/mol, XLogP of 6.79, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[4-[6-[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]azetidin-1-yl]-3,4-difluorophenyl]-2-fluoro-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 169237233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).