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

C21H19F2N9O2 — CID 146254109

IUPACN-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine
SMILESCc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)no1
InChIInChI=1S/C21H19F2N9O2/c1-11-8-15(30-34-11)32-10-25-18-19(28-21(29-20(18)32)31-4-6-33-7-5-31)24-9-14-26-13-3-2-12(22)16(23)17(13)27-14/h2-3,8,10H,4-7,9H2,1H3,(H,26,27)(H,24,28,29)
InChIKeyRXPRVDHTUVMMTP-UHFFFAOYSA-N
MW467.44 g/mol
LogP2.72
Rot. Bonds5

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

N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine (PubChem CID 146254109) has the molecular formula C21H19F2N9O2 and a molecular weight of 467.44 g/mol. Its IUPAC name is N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine
PubChem CID146254109
Molecular FormulaC21H19F2N9O2
Molecular Weight467.44 g/mol
Exact Mass467.16
IUPAC NameN-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine
SMILESCc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)no1
InChIInChI=1S/C21H19F2N9O2/c1-11-8-15(30-34-11)32-10-25-18-19(28-21(29-20(18)32)31-4-6-33-7-5-31)24-9-14-26-13-3-2-12(22)16(23)17(13)27-14/h2-3,8,10H,4-7,9H2,1H3,(H,26,27)(H,24,28,29)
InChIKeyRXPRVDHTUVMMTP-UHFFFAOYSA-N
XLogP2.72
TPSA122.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
CID 78333447
9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
CID 78333458
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
CID 78333467
N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
CID 73265156
N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 45100444
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
CID 50930759
N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
CID 160831908
N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine
CID 156846842
9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
CID 118410510
ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
CID 50930768
9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine
CID 153362453

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine (CID 146254109) is N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine is Cc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)no1.
What is the InChIKey of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine?
The InChIKey is RXPRVDHTUVMMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N9O2/c1-11-8-15(30-34-11)32-10-25-18-19(28-21(29-20(18)32)31-4-6-33-7-5-31)24-9-14-26-13-3-2-12(22)16(23)17(13)27-14/h2-3,8,10H,4-7,9H2,1H3,(H,26,27)(H,24,28,29).
What are the key properties of N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine?
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine has a molecular weight of 467.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 146254109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).