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

C22H22FN9O — CID 56844189

IUPACN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
SMILESCN1CCN(c2nc(NCc3nc4ccc(F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1
InChIInChI=1S/C22H22FN9O/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/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29)
InChIKeyMSQUEBLWQPPSQC-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.79
Rot. Bonds5

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

N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine (PubChem CID 56844189) has the molecular formula C22H22FN9O and a molecular weight of 447.48 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.

Molecular Properties

Compound NameN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
PubChem CID56844189
Molecular FormulaC22H22FN9O
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC NameN-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
SMILESCN1CCN(c2nc(NCc3nc4ccc(F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1
InChIInChI=1S/C22H22FN9O/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/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29)
InChIKeyMSQUEBLWQPPSQC-UHFFFAOYSA-N
XLogP2.79
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine (CID 56844189) is N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine.
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?
The canonical SMILES for N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine is CN1CCN(c2nc(NCc3nc4ccc(F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.
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?
The InChIKey is MSQUEBLWQPPSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN9O/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/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29).
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?
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine has a molecular weight of 447.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 56844189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).