propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C26H27N7O3S — CID 168974492

About propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 168974492) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 168974492
• Molecular Formula: C26H27N7O3S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.19
• IUPAC Name: propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: Cc1nc(NC(=O)C[C@H](CC#N)Nc2nccc3ccc(-c4cnn(C)c4)cc23)sc1C(=O)OC(C)C
• InChI: InChI=1S/C26H27N7O3S/c1-15(2)36-25(35)23-16(3)30-26(37-23)32-22(34)12-20(7-9-27)31-24-21-11-18(19-13-29-33(4)14-19)6-5-17(21)8-10-28-24/h5-6,8,10-11,13-15,20H,7,12H2,1-4H3,(H,28,31)(H,30,32,34)/t20-/m0/s1
• InChIKey: WYHXJYLQEQQODQ-FQEVSTJZSA-N
• XLogP: 4.69
• TPSA: 134.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 168974492) is propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(NC(=O)C[C@H](CC#N)Nc2nccc3ccc(-c4cnn(C)c4)cc23)sc1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is WYHXJYLQEQQODQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-15(2)36-25(35)23-16(3)30-26(37-23)32-22(34)12-20(7-9-27)31-24-21-11-18(19-13-29-33(4)14-19)6-5-17(21)8-10-28-24/h5-6,8,10-11,13-15,20H,7,12H2,1-4H3,(H,28,31)(H,30,32,34)/t20-/m0/s1.

What are the key properties of propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(3S)-4-cyano-3-[[7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 168974492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).