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

C35H36N10O2S2 — CID 126496329

IUPAC5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NCc3ccc(Cc4ccccc4N4CCC(NC(=O)c5sc6nnc(C)c(C)c6c5N)C4)cn3)c(N)c2c1C
InChIInChI=1S/C35H36N10O2S2/c1-17-19(3)41-43-34-26(17)28(36)30(48-34)32(46)39-15-23-10-9-21(14-38-23)13-22-7-5-6-8-25(22)45-12-11-24(16-45)40-33(47)31-29(37)27-18(2)20(4)42-44-35(27)49-31/h5-10,14,24H,11-13,15-16,36-37H2,1-4H3,(H,39,46)(H,40,47)
InChIKeyIDOKLRJITNMQCY-UHFFFAOYSA-N
MW692.88 g/mol
LogP5.02
Rot. Bonds8

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

5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 126496329) has the molecular formula C35H36N10O2S2 and a molecular weight of 692.88 g/mol. Its IUPAC name is 5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID126496329
Molecular FormulaC35H36N10O2S2
Molecular Weight692.88 g/mol
Exact Mass692.25
IUPAC Name5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1nnc2sc(C(=O)NCc3ccc(Cc4ccccc4N4CCC(NC(=O)c5sc6nnc(C)c(C)c6c5N)C4)cn3)c(N)c2c1C
InChIInChI=1S/C35H36N10O2S2/c1-17-19(3)41-43-34-26(17)28(36)30(48-34)32(46)39-15-23-10-9-21(14-38-23)13-22-7-5-6-8-25(22)45-12-11-24(16-45)40-33(47)31-29(37)27-18(2)20(4)42-44-35(27)49-31/h5-10,14,24H,11-13,15-16,36-37H2,1-4H3,(H,39,46)(H,40,47)
InChIKeyIDOKLRJITNMQCY-UHFFFAOYSA-N
XLogP5.02
TPSA177.93 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.88
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]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-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 126496329) is 5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1nnc2sc(C(=O)NCc3ccc(Cc4ccccc4N4CCC(NC(=O)c5sc6nnc(C)c(C)c6c5N)C4)cn3)c(N)c2c1C.
What is the InChIKey of 5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is IDOKLRJITNMQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N10O2S2/c1-17-19(3)41-43-34-26(17)28(36)30(48-34)32(46)39-15-23-10-9-21(14-38-23)13-22-7-5-6-8-25(22)45-12-11-24(16-45)40-33(47)31-29(37)27-18(2)20(4)42-44-35(27)49-31/h5-10,14,24H,11-13,15-16,36-37H2,1-4H3,(H,39,46)(H,40,47).
What are the key properties of 5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 692.88 g/mol, XLogP of 5.02, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[5-[[2-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]phenyl]methyl]-2-pyridinyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 126496329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).