tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate

C32H32N6O2 — CID 68762779

About tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 68762779) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate
• PubChem CID: 68762779
• Molecular Formula: C32H32N6O2
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.26
• IUPAC Name: tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate
• SMILES: Cc1cccc(-c2nc(-c3cncc(-c4cccc(C5CCCN5C(=O)OC(C)(C)C)c4)c3)c3cc[nH]c3n2)n1
• InChI: InChI=1S/C32H32N6O2/c1-20-8-5-11-26(35-20)30-36-28(25-13-14-34-29(25)37-30)24-17-23(18-33-19-24)21-9-6-10-22(16-21)27-12-7-15-38(27)31(39)40-32(2,3)4/h5-6,8-11,13-14,16-19,27H,7,12,15H2,1-4H3,(H,34,36,37)
• InChIKey: OBZDOGFHGFDCJB-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate (CID 68762779) is tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate is Cc1cccc(-c2nc(-c3cncc(-c4cccc(C5CCCN5C(=O)OC(C)(C)C)c4)c3)c3cc[nH]c3n2)n1.

What is the InChIKey of tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate?

The InChIKey is OBZDOGFHGFDCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-20-8-5-11-26(35-20)30-36-28(25-13-14-34-29(25)37-30)24-17-23(18-33-19-24)21-9-6-10-22(16-21)27-12-7-15-38(27)31(39)40-32(2,3)4/h5-6,8-11,13-14,16-19,27H,7,12,15H2,1-4H3,(H,34,36,37).

What are the key properties of tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 532.65 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[5-[2-(6-methyl-2-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-pyridinyl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68762779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).