3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide

C24H27F2N9O2 — CID 67119464

IUPAC3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C24H27F2N9O2/c1-32(2)24(36)34-7-6-14(12-34)35-13-27-19-18(30-23(31-22(19)35)33-8-10-37-11-9-33)15-4-3-5-16-17(15)29-21(28-16)20(25)26/h3-5,13-14,20H,6-12H2,1-2H3,(H,28,29)
InChIKeyHNJYRPRNIYTKGX-UHFFFAOYSA-N
MW511.54 g/mol
LogP3.07
Rot. Bonds4

About 3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide

3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 67119464) has the molecular formula C24H27F2N9O2 and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide
PubChem CID67119464
Molecular FormulaC24H27F2N9O2
Molecular Weight511.54 g/mol
Exact Mass511.23
IUPAC Name3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C24H27F2N9O2/c1-32(2)24(36)34-7-6-14(12-34)35-13-27-19-18(30-23(31-22(19)35)33-8-10-37-11-9-33)15-4-3-5-16-17(15)29-21(28-16)20(25)26/h3-5,13-14,20H,6-12H2,1-2H3,(H,28,29)
InChIKeyHNJYRPRNIYTKGX-UHFFFAOYSA-N
XLogP3.07
TPSA108.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of 3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide (CID 67119464) is 3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide is CN(C)C(=O)N1CCC(n2cnc3c(-c4cccc5[nH]c(C(F)F)nc45)nc(N4CCOCC4)nc32)C1.
What is the InChIKey of 3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide?
The InChIKey is HNJYRPRNIYTKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N9O2/c1-32(2)24(36)34-7-6-14(12-34)35-13-27-19-18(30-23(31-22(19)35)33-8-10-37-11-9-33)15-4-3-5-16-17(15)29-21(28-16)20(25)26/h3-5,13-14,20H,6-12H2,1-2H3,(H,28,29).
What are the key properties of 3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide?
3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 67119464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).