tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate

C27H36FN7O3 — CID 68518749

About tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 68518749) has the molecular formula C27H36FN7O3 and a molecular weight of 525.63 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate
• PubChem CID: 68518749
• Molecular Formula: C27H36FN7O3
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.29
• IUPAC Name: tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate
• SMILES: Cc1nc(-c2cc([C@@H](C)N3CCN(C(=O)OC(C)(C)C)CC3)cnc2F)c2ncn(C3CCCCO3)c2n1
• InChI: InChI=1S/C27H36FN7O3/c1-17(33-9-11-34(12-10-33)26(36)38-27(3,4)5)19-14-20(24(28)29-15-19)22-23-25(32-18(2)31-22)35(16-30-23)21-8-6-7-13-37-21/h14-17,21H,6-13H2,1-5H3/t17-,21?/m1/s1
• InChIKey: LTGFWORJFNTUOO-OQHSHRKDSA-N
• XLogP: 4.65
• TPSA: 98.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate (CID 68518749) is tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate is Cc1nc(-c2cc([C@@H](C)N3CCN(C(=O)OC(C)(C)C)CC3)cnc2F)c2ncn(C3CCCCO3)c2n1.

What is the InChIKey of tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate?

The InChIKey is LTGFWORJFNTUOO-OQHSHRKDSA-N. The full InChI is InChI=1S/C27H36FN7O3/c1-17(33-9-11-34(12-10-33)26(36)38-27(3,4)5)19-14-20(24(28)29-15-19)22-23-25(32-18(2)31-22)35(16-30-23)21-8-6-7-13-37-21/h14-17,21H,6-13H2,1-5H3/t17-,21?/m1/s1.

What are the key properties of tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 525.63 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1R)-1-[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68518749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).