(2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C46H48N10O5S2 — CID 170350065

About (2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 170350065) has the molecular formula C46H48N10O5S2 and a molecular weight of 885.09 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 170350065
• Molecular Formula: C46H48N10O5S2
• Molecular Weight: 885.09 g/mol
• Exact Mass: 884.33
• IUPAC Name: (2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCN(c4ncc(-c5sc6nnc(-c7ccccc7O)cc6c5C)cn4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C46H48N10O5S2/c1-25(2)40(45(60)56-23-32(57)18-36(56)43(59)50-27(4)29-10-12-30(13-11-29)42-28(5)49-24-62-42)38-20-39(53-61-38)54-14-16-55(17-15-54)46-47-21-31(22-48-46)41-26(3)34-19-35(51-52-44(34)63-41)33-8-6-7-9-37(33)58/h6-13,19-22,24-25,27,32,36,40,57-58H,14-18,23H2,1-5H3,(H,50,59)/t27-,32+,36-,40?/m0/s1
• InChIKey: DZJAPFTZDVWIFL-RNHRZODHSA-N
• XLogP: 7.15
• TPSA: 186.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.09
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 170350065) is (2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(c2cc(N3CCN(c4ncc(-c5sc6nnc(-c7ccccc7O)cc6c5C)cn4)CC3)no2)C(C)C)cc1.

What is the InChIKey of (2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is DZJAPFTZDVWIFL-RNHRZODHSA-N. The full InChI is InChI=1S/C46H48N10O5S2/c1-25(2)40(45(60)56-23-32(57)18-36(56)43(59)50-27(4)29-10-12-30(13-11-29)42-28(5)49-24-62-42)38-20-39(53-61-38)54-14-16-55(17-15-54)46-47-21-31(22-48-46)41-26(3)34-19-35(51-52-44(34)63-41)33-8-6-7-9-37(33)58/h6-13,19-22,24-25,27,32,36,40,57-58H,14-18,23H2,1-5H3,(H,50,59)/t27-,32+,36-,40?/m0/s1.

What are the key properties of (2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 885.09 g/mol, XLogP of 7.15, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-hydroxy-1-[2-[3-[4-[5-[3-(2-hydroxyphenyl)-5-methylthieno[2,3-c]pyridazin-6-yl]pyrimidin-2-yl]piperazin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170350065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).