N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid

C23H22F3N9O3 — CID 56955978

IUPACN-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2[nH]c(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)nc2c1
InChIInChI=1S/C21H21N9O.C2HF3O2/c1-2-4-16-15(3-1)25-17(26-16)11-23-19-18-20(30(13-24-18)14-5-10-31-12-14)28-21(27-19)29-8-6-22-7-9-29;3-2(4,5)1(6)7/h1-5,10,12-13,22H,6-9,11H2,(H,25,26)(H,23,27,28);(H,6,7)
InChIKeyGPWMZJWMWVALOC-UHFFFAOYSA-N
MW529.48 g/mol
LogP2.94
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid

N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 56955978) has the molecular formula C23H22F3N9O3 and a molecular weight of 529.48 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID56955978
Molecular FormulaC23H22F3N9O3
Molecular Weight529.48 g/mol
Exact Mass529.18
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc2[nH]c(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)nc2c1
InChIInChI=1S/C21H21N9O.C2HF3O2/c1-2-4-16-15(3-1)25-17(26-16)11-23-19-18-20(30(13-24-18)14-5-10-31-12-14)28-21(27-19)29-8-6-22-7-9-29;3-2(4,5)1(6)7/h1-5,10,12-13,22H,6-9,11H2,(H,25,26)(H,23,27,28);(H,6,7)
InChIKeyGPWMZJWMWVALOC-UHFFFAOYSA-N
XLogP2.94
TPSA150.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.48
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid (CID 56955978) is N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc2[nH]c(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)nc2c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GPWMZJWMWVALOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O.C2HF3O2/c1-2-4-16-15(3-1)25-17(26-16)11-23-19-18-20(30(13-24-18)14-5-10-31-12-14)28-21(27-19)29-8-6-22-7-9-29;3-2(4,5)1(6)7/h1-5,10,12-13,22H,6-9,11H2,(H,25,26)(H,23,27,28);(H,6,7).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 529.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56955978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).