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

C21H20F2N10O — CID 146254107

IUPACN-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
SMILESCn1cc(-n2cnc3c(NCc4nc5cc(F)c(F)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIInChI=1S/C21H20F2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-2-4-34-5-3-32)24-9-17-27-15-6-13(22)14(23)7-16(15)28-17/h6-8,10-11H,2-5,9H2,1H3,(H,27,28)(H,24,29,30)
InChIKeyJVTYTNXXRWZBHG-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.15
Rot. Bonds5

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

N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine (PubChem CID 146254107) has the molecular formula C21H20F2N10O and a molecular weight of 466.46 g/mol. Its IUPAC name is N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
PubChem CID146254107
Molecular FormulaC21H20F2N10O
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC NameN-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
SMILESCn1cc(-n2cnc3c(NCc4nc5cc(F)c(F)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIInChI=1S/C21H20F2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-2-4-34-5-3-32)24-9-17-27-15-6-13(22)14(23)7-16(15)28-17/h6-8,10-11H,2-5,9H2,1H3,(H,27,28)(H,24,29,30)
InChIKeyJVTYTNXXRWZBHG-UHFFFAOYSA-N
XLogP2.15
TPSA114.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine (CID 146254107) is N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine is Cn1cc(-n2cnc3c(NCc4nc5cc(F)c(F)cc5[nH]4)nc(N4CCOCC4)nc32)cn1.
What is the InChIKey of N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
The InChIKey is JVTYTNXXRWZBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-2-4-34-5-3-32)24-9-17-27-15-6-13(22)14(23)7-16(15)28-17/h6-8,10-11H,2-5,9H2,1H3,(H,27,28)(H,24,29,30).
What are the key properties of N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine has a molecular weight of 466.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 146254107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).