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

C42H42N10O4S3 — CID 126496320

IUPAC5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1-c1ncc(-c2ccc(CNC(=O)c3sc4nnc(C)c(C)c4c3N)cc2)cc1C
InChIInChI=1S/C42H42N10O4S3/c1-20-7-12-30(59(55,56)52-14-13-29(19-52)47-40(54)38-35(44)33-23(4)25(6)49-51-42(33)58-38)16-31(20)36-21(2)15-28(18-45-36)27-10-8-26(9-11-27)17-46-39(53)37-34(43)32-22(3)24(5)48-50-41(32)57-37/h7-12,15-16,18,29H,13-14,17,19,43-44H2,1-6H3,(H,46,53)(H,47,54)
InChIKeyDRQSIKWCJJORMH-UHFFFAOYSA-N
MW847.06 g/mol
LogP6.56
Rot. Bonds9

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

5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (PubChem CID 126496320) has the molecular formula C42H42N10O4S3 and a molecular weight of 847.06 g/mol. Its IUPAC name is 5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
PubChem CID126496320
Molecular FormulaC42H42N10O4S3
Molecular Weight847.06 g/mol
Exact Mass846.26
IUPAC Name5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1-c1ncc(-c2ccc(CNC(=O)c3sc4nnc(C)c(C)c4c3N)cc2)cc1C
InChIInChI=1S/C42H42N10O4S3/c1-20-7-12-30(59(55,56)52-14-13-29(19-52)47-40(54)38-35(44)33-23(4)25(6)49-51-42(33)58-38)16-31(20)36-21(2)15-28(18-45-36)27-10-8-26(9-11-27)17-46-39(53)37-34(43)32-22(3)24(5)48-50-41(32)57-37/h7-12,15-16,18,29H,13-14,17,19,43-44H2,1-6H3,(H,46,53)(H,47,54)
InChIKeyDRQSIKWCJJORMH-UHFFFAOYSA-N
XLogP6.56
TPSA212.07 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.06
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide 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 5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The IUPAC name of 5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide (CID 126496320) is 5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The canonical SMILES for 5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3sc4nnc(C)c(C)c4c3N)C2)cc1-c1ncc(-c2ccc(CNC(=O)c3sc4nnc(C)c(C)c4c3N)cc2)cc1C.
What is the InChIKey of 5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
The InChIKey is DRQSIKWCJJORMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N10O4S3/c1-20-7-12-30(59(55,56)52-14-13-29(19-52)47-40(54)38-35(44)33-23(4)25(6)49-51-42(33)58-38)16-31(20)36-21(2)15-28(18-45-36)27-10-8-26(9-11-27)17-46-39(53)37-34(43)32-22(3)24(5)48-50-41(32)57-37/h7-12,15-16,18,29H,13-14,17,19,43-44H2,1-6H3,(H,46,53)(H,47,54).
What are the key properties of 5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide?
5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide has a molecular weight of 847.06 g/mol, XLogP of 6.56, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[4-[6-[5-[3-[(5-amino-3,4-dimethylthieno[2,3-c]pyridazine-6-carbonyl)amino]pyrrolidin-1-yl]sulfonyl-2-methylphenyl]-5-methyl-3-pyridinyl]phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide is sourced from PubChem (CID 126496320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).