methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate

C24H26F2N8O3 — CID 67119477

IUPACmethyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C24H26F2N8O3/c1-36-24(35)33-7-5-14(6-8-33)34-13-27-19-18(30-23(31-22(19)34)32-9-11-37-12-10-32)15-3-2-4-16-17(15)29-21(28-16)20(25)26/h2-4,13-14,20H,5-12H2,1H3,(H,28,29)
InChIKeySUYZGZVNCAGXCD-UHFFFAOYSA-N
MW512.52 g/mol
LogP3.55
Rot. Bonds4

About methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate

methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate (PubChem CID 67119477) has the molecular formula C24H26F2N8O3 and a molecular weight of 512.52 g/mol. Its IUPAC name is methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
PubChem CID67119477
Molecular FormulaC24H26F2N8O3
Molecular Weight512.52 g/mol
Exact Mass512.21
IUPAC Namemethyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C24H26F2N8O3/c1-36-24(35)33-7-5-14(6-8-33)34-13-27-19-18(30-23(31-22(19)34)32-9-11-37-12-10-32)15-3-2-4-16-17(15)29-21(28-16)20(25)26/h2-4,13-14,20H,5-12H2,1H3,(H,28,29)
InChIKeySUYZGZVNCAGXCD-UHFFFAOYSA-N
XLogP3.55
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate (CID 67119477) is methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
The InChIKey is SUYZGZVNCAGXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O3/c1-36-24(35)33-7-5-14(6-8-33)34-13-27-19-18(30-23(31-22(19)34)32-9-11-37-12-10-32)15-3-2-4-16-17(15)29-21(28-16)20(25)26/h2-4,13-14,20H,5-12H2,1H3,(H,28,29).
What are the key properties of methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate has a molecular weight of 512.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67119477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).