N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid

C23H20ClF3N8O4 — CID 56835685

IUPACN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
SMILESClc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19ClN8O2.C2HF3O2/c22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-6-32-11-14)28-21(27-19)29-4-7-31-8-5-29;3-2(4,5)1(6)7/h1-3,6,9,11-12H,4-5,7-8,10H2,(H,25,26)(H,23,27,28);(H,6,7)
InChIKeyHIEFGTBGYQIVJD-UHFFFAOYSA-N
MW564.91 g/mol
LogP4.02
Rot. Bonds5

About N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 56835685) has the molecular formula C23H20ClF3N8O4 and a molecular weight of 564.91 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID56835685
Molecular FormulaC23H20ClF3N8O4
Molecular Weight564.91 g/mol
Exact Mass564.12
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
SMILESClc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19ClN8O2.C2HF3O2/c22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-6-32-11-14)28-21(27-19)29-4-7-31-8-5-29;3-2(4,5)1(6)7/h1-3,6,9,11-12H,4-5,7-8,10H2,(H,25,26)(H,23,27,28);(H,6,7)
InChIKeyHIEFGTBGYQIVJD-UHFFFAOYSA-N
XLogP4.02
TPSA147.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.91
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid (CID 56835685) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid is Clc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HIEFGTBGYQIVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O2.C2HF3O2/c22-13-1-2-15-16(9-13)26-17(25-15)10-23-19-18-20(30(12-24-18)14-3-6-32-11-14)28-21(27-19)29-4-7-31-8-5-29;3-2(4,5)1(6)7/h1-3,6,9,11-12H,4-5,7-8,10H2,(H,25,26)(H,23,27,28);(H,6,7).
What are the key properties of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 564.91 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56835685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).