N-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine

C23H21F3N8O — CID 123618255

IUPACN-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
SMILESFC1=C(F)C2N=C(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc(F)c3)NC2C=C1
InChIInChI=1S/C23H21F3N8O/c24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10,12,16,19H,6-9,11H2,(H,29,30)(H,27,31,32)
InChIKeyLMSXRQZJPDZYLG-UHFFFAOYSA-N
MW482.47 g/mol
LogP2.66
Rot. Bonds5

About N-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine

N-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine (PubChem CID 123618255) has the molecular formula C23H21F3N8O and a molecular weight of 482.47 g/mol. Its IUPAC name is N-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
PubChem CID123618255
Molecular FormulaC23H21F3N8O
Molecular Weight482.47 g/mol
Exact Mass482.18
IUPAC NameN-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
SMILESFC1=C(F)C2N=C(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc(F)c3)NC2C=C1
InChIInChI=1S/C23H21F3N8O/c24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10,12,16,19H,6-9,11H2,(H,29,30)(H,27,31,32)
InChIKeyLMSXRQZJPDZYLG-UHFFFAOYSA-N
XLogP2.66
TPSA92.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of N-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine (CID 123618255) is N-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for N-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for N-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine is FC1=C(F)C2N=C(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc(F)c3)NC2C=C1.
What is the InChIKey of N-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine?
The InChIKey is LMSXRQZJPDZYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O/c24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10,12,16,19H,6-9,11H2,(H,29,30)(H,27,31,32).
What are the key properties of N-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine?
N-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine has a molecular weight of 482.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-difluoro-3a,7a-dihydro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 123618255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).