tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate

C36H48N8O4S — CID 156777157

About tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate

tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate (PubChem CID 156777157) has the molecular formula C36H48N8O4S and a molecular weight of 688.90 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate
• PubChem CID: 156777157
• Molecular Formula: C36H48N8O4S
• Molecular Weight: 688.90 g/mol
• Exact Mass: 688.35
• IUPAC Name: tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate
• SMILES: C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)c1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2c1ccn2S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C36H48N8O4S/c1-26-16-18-43(35(45)48-36(2,3)4)24-31(26)41(6)32-30-17-19-44(49(46,47)25-27-10-8-7-9-11-27)33(30)39-34(38-32)37-28-12-14-29(15-13-28)42-22-20-40(5)21-23-42/h7-15,17,19,26,31H,16,18,20-25H2,1-6H3,(H,37,38,39)/t26-,31+/m1/s1
• InChIKey: NFAYALVYFBQWRU-NEEKEDPPSA-N
• XLogP: 5.39
• TPSA: 116.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.90
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate (CID 156777157) is tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate is C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)c1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2c1ccn2S(=O)(=O)Cc1ccccc1.

What is the InChIKey of tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate?

The InChIKey is NFAYALVYFBQWRU-NEEKEDPPSA-N. The full InChI is InChI=1S/C36H48N8O4S/c1-26-16-18-43(35(45)48-36(2,3)4)24-31(26)41(6)32-30-17-19-44(49(46,47)25-27-10-8-7-9-11-27)33(30)39-34(38-32)37-28-12-14-29(15-13-28)42-22-20-40(5)21-23-42/h7-15,17,19,26,31H,16,18,20-25H2,1-6H3,(H,37,38,39)/t26-,31+/m1/s1.

What are the key properties of tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate?

tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate has a molecular weight of 688.90 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-3-[[7-benzylsulfonyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 156777157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).