benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate

C34H38N8O4S — CID 167433449

About benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate

benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 167433449) has the molecular formula C34H38N8O4S and a molecular weight of 654.80 g/mol. Its IUPAC name is benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
• PubChem CID: 167433449
• Molecular Formula: C34H38N8O4S
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.27
• IUPAC Name: benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(C3CC3)c3c(N[C@@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)nc(Nc4cnn(C)c4)nc32)cc1
• InChI: InChI=1S/C34H38N8O4S/c1-22-9-15-28(16-10-22)47(44,45)42-20-29(25-12-13-25)30-31(38-33(39-32(30)42)37-27-17-35-40(3)18-27)36-26-14-11-23(2)41(19-26)34(43)46-21-24-7-5-4-6-8-24/h4-10,15-18,20,23,25-26H,11-14,19,21H2,1-3H3,(H2,36,37,38,39)/t23-,26+/m0/s1
• InChIKey: ROWSXYMKHZNGAG-JYFHCDHNSA-N
• XLogP: 5.93
• TPSA: 136.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.80
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

The IUPAC name of benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate (CID 167433449) is benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

The canonical SMILES for benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2cc(C3CC3)c3c(N[C@@H]4CC[C@H](C)N(C(=O)OCc5ccccc5)C4)nc(Nc4cnn(C)c4)nc32)cc1.

What is the InChIKey of benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

The InChIKey is ROWSXYMKHZNGAG-JYFHCDHNSA-N. The full InChI is InChI=1S/C34H38N8O4S/c1-22-9-15-28(16-10-22)47(44,45)42-20-29(25-12-13-25)30-31(38-33(39-32(30)42)37-27-17-35-40(3)18-27)36-26-14-11-23(2)41(19-26)34(43)46-21-24-7-5-4-6-8-24/h4-10,15-18,20,23,25-26H,11-14,19,21H2,1-3H3,(H2,36,37,38,39)/t23-,26+/m0/s1.

What are the key properties of benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 654.80 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-5-[[5-cyclopropyl-7-(4-methylphenyl)sulfonyl-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 167433449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).