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

C21H18Cl2F2N10O — CID 146254041

IUPACN-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine
SMILESFC(F)n1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIInChI=1S/C21H18Cl2F2N10O/c22-12-5-14-15(6-13(12)23)30-16(29-14)8-26-18-17-19(32-21(31-18)33-1-3-36-4-2-33)34(10-27-17)11-7-28-35(9-11)20(24)25/h5-7,9-10,20H,1-4,8H2,(H,29,30)(H,26,31,32)
InChIKeyCUNVHFMIKBBAIC-UHFFFAOYSA-N
MW535.35 g/mol
LogP4.04
Rot. Bonds6

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

N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine (PubChem CID 146254041) has the molecular formula C21H18Cl2F2N10O and a molecular weight of 535.35 g/mol. Its IUPAC name is N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine
PubChem CID146254041
Molecular FormulaC21H18Cl2F2N10O
Molecular Weight535.35 g/mol
Exact Mass534.10
IUPAC NameN-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine
SMILESFC(F)n1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIInChI=1S/C21H18Cl2F2N10O/c22-12-5-14-15(6-13(12)23)30-16(29-14)8-26-18-17-19(32-21(31-18)33-1-3-36-4-2-33)34(10-27-17)11-7-28-35(9-11)20(24)25/h5-7,9-10,20H,1-4,8H2,(H,29,30)(H,26,31,32)
InChIKeyCUNVHFMIKBBAIC-UHFFFAOYSA-N
XLogP4.04
TPSA114.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.35
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine (CID 146254041) is N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine is FC(F)n1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1.
What is the InChIKey of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine?
The InChIKey is CUNVHFMIKBBAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F2N10O/c22-12-5-14-15(6-13(12)23)30-16(29-14)8-26-18-17-19(32-21(31-18)33-1-3-36-4-2-33)34(10-27-17)11-7-28-35(9-11)20(24)25/h5-7,9-10,20H,1-4,8H2,(H,29,30)(H,26,31,32).
What are the key properties of N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine?
N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine has a molecular weight of 535.35 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-[1-(difluoromethyl)pyrazol-4-yl]-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 146254041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).