N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid

C24H23F4N9O3 — CID 56844187

IUPACN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc(NCc3nc4ccc(F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22FN9O.C2HF3O2/c1-30-5-7-31(8-6-30)22-28-20(19-21(29-22)32(13-25-19)15-4-9-33-12-15)24-11-18-26-16-3-2-14(23)10-17(16)27-18;3-2(4,5)1(6)7/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);(H,6,7)
InChIKeyGIIHWXPCDAPRBK-UHFFFAOYSA-N
MW561.50 g/mol
LogP3.42
Rot. Bonds5

About N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid

N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 56844187) has the molecular formula C24H23F4N9O3 and a molecular weight of 561.50 g/mol. Its IUPAC name is N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID56844187
Molecular FormulaC24H23F4N9O3
Molecular Weight561.50 g/mol
Exact Mass561.19
IUPAC NameN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc(NCc3nc4ccc(F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22FN9O.C2HF3O2/c1-30-5-7-31(8-6-30)22-28-20(19-21(29-22)32(13-25-19)15-4-9-33-12-15)24-11-18-26-16-3-2-14(23)10-17(16)27-18;3-2(4,5)1(6)7/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);(H,6,7)
InChIKeyGIIHWXPCDAPRBK-UHFFFAOYSA-N
XLogP3.42
TPSA141.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.50
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid (CID 56844187) is N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid is CN1CCN(c2nc(NCc3nc4ccc(F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GIIHWXPCDAPRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN9O.C2HF3O2/c1-30-5-7-31(8-6-30)22-28-20(19-21(29-22)32(13-25-19)15-4-9-33-12-15)24-11-18-26-16-3-2-14(23)10-17(16)27-18;3-2(4,5)1(6)7/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);(H,6,7).
What are the key properties of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid?
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 561.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56844187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).