tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate

C22H29N7O3 — CID 90168703

About tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 90168703) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 90168703
• Molecular Formula: C22H29N7O3
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.23
• IUPAC Name: tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
• SMILES: CCn1c(-c2ccc(OC)nc2)nc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
• InChI: InChI=1S/C22H29N7O3/c1-6-29-19(14-7-8-16(31-5)23-11-14)27-17-18(24-13-25-20(17)29)26-15-9-10-28(12-15)21(30)32-22(2,3)4/h7-8,11,13,15H,6,9-10,12H2,1-5H3,(H,24,25,26)/t15-/m0/s1
• InChIKey: PURMVAGIGCQBCL-HNNXBMFYSA-N
• XLogP: 3.34
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate (CID 90168703) is tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate is CCn1c(-c2ccc(OC)nc2)nc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21.

What is the InChIKey of tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is PURMVAGIGCQBCL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-6-29-19(14-7-8-16(31-5)23-11-14)27-17-18(24-13-25-20(17)29)26-15-9-10-28(12-15)21(30)32-22(2,3)4/h7-8,11,13,15H,6,9-10,12H2,1-5H3,(H,24,25,26)/t15-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90168703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).