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

C26H34FN7O3 — CID 59548429

IUPACtert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCc1nc(-c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)cnc2F)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C26H34FN7O3/c1-17-30-21(22-24(31-17)34(16-29-22)20-7-5-6-12-36-20)19-13-18(14-28-23(19)27)15-32-8-10-33(11-9-32)25(35)37-26(2,3)4/h13-14,16,20H,5-12,15H2,1-4H3
InChIKeyUSMNKNIEDRFSCJ-UHFFFAOYSA-N
MW511.60 g/mol
LogP4.09
Rot. Bonds4

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

tert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 59548429) has the molecular formula C26H34FN7O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is tert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID59548429
Molecular FormulaC26H34FN7O3
Molecular Weight511.60 g/mol
Exact Mass511.27
IUPAC Nametert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCc1nc(-c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)cnc2F)c2ncn(C3CCCCO3)c2n1
InChIInChI=1S/C26H34FN7O3/c1-17-30-21(22-24(31-17)34(16-29-22)20-7-5-6-12-36-20)19-13-18(14-28-23(19)27)15-32-8-10-33(11-9-32)25(35)37-26(2,3)4/h13-14,16,20H,5-12,15H2,1-4H3
InChIKeyUSMNKNIEDRFSCJ-UHFFFAOYSA-N
XLogP4.09
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 59548429) is tert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate is Cc1nc(-c2cc(CN3CCN(C(=O)OC(C)(C)C)CC3)cnc2F)c2ncn(C3CCCCO3)c2n1.
What is the InChIKey of tert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is USMNKNIEDRFSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O3/c1-17-30-21(22-24(31-17)34(16-29-22)20-7-5-6-12-36-20)19-13-18(14-28-23(19)27)15-32-8-10-33(11-9-32)25(35)37-26(2,3)4/h13-14,16,20H,5-12,15H2,1-4H3.
What are the key properties of tert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 511.60 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-fluoro-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 59548429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).