6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide

C42H49N11O5S — CID 166643505

About 6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide

6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide (PubChem CID 166643505) has the molecular formula C42H49N11O5S and a molecular weight of 819.99 g/mol. Its IUPAC name is 6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide
• PubChem CID: 166643505
• Molecular Formula: C42H49N11O5S
• Molecular Weight: 819.99 g/mol
• Exact Mass: 819.36
• IUPAC Name: 6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cccc(N3CCN(c4nc(-c5ccccc5O)nnc4N)CC3)n2)C(C)(C)C)cc1
• InChI: InChI=1S/C42H49N11O5S/c1-24(26-13-15-27(16-14-26)34-25(2)44-23-59-34)45-40(57)31-21-28(54)22-53(31)41(58)35(42(3,4)5)47-39(56)30-10-8-12-33(46-30)51-17-19-52(20-18-51)38-36(43)49-50-37(48-38)29-9-6-7-11-32(29)55/h6-16,23-24,28,31,35,54-55H,17-22H2,1-5H3,(H2,43,49)(H,45,57)(H,47,56)/t24-,28+,31-,35+/m0/s1
• InChIKey: YFJUNDZEBBSSOT-JMUDFPMGSA-N
• XLogP: 3.96
• TPSA: 215.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.99
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide?

The IUPAC name of 6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide (CID 166643505) is 6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

What is the SMILES notation for 6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide?

The canonical SMILES for 6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2cccc(N3CCN(c4nc(-c5ccccc5O)nnc4N)CC3)n2)C(C)(C)C)cc1.

What is the InChIKey of 6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide?

The InChIKey is YFJUNDZEBBSSOT-JMUDFPMGSA-N. The full InChI is InChI=1S/C42H49N11O5S/c1-24(26-13-15-27(16-14-26)34-25(2)44-23-59-34)45-40(57)31-21-28(54)22-53(31)41(58)35(42(3,4)5)47-39(56)30-10-8-12-33(46-30)51-17-19-52(20-18-51)38-36(43)49-50-37(48-38)29-9-6-7-11-32(29)55/h6-16,23-24,28,31,35,54-55H,17-22H2,1-5H3,(H2,43,49)(H,45,57)(H,47,56)/t24-,28+,31-,35+/m0/s1.

What are the key properties of 6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide?

6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide has a molecular weight of 819.99 g/mol, XLogP of 3.96, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-amino-3-(2-hydroxyphenyl)-1,2,4-triazin-5-yl]piperazin-1-yl]-N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 166643505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).