N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine

C21H20ClN9O — CID 56947182

IUPACN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine
SMILESClc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C21H20ClN9O/c22-13-1-2-15-16(9-13)27-17(26-15)10-24-19-18-20(31(12-25-18)14-3-8-32-11-14)29-21(28-19)30-6-4-23-5-7-30/h1-3,8-9,11-12,23H,4-7,10H2,(H,26,27)(H,24,28,29)
InChIKeyFDLYUINBBHRCIE-UHFFFAOYSA-N
MW449.91 g/mol
LogP2.96
Rot. Bonds5

About N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine (PubChem CID 56947182) has the molecular formula C21H20ClN9O and a molecular weight of 449.91 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine
PubChem CID56947182
Molecular FormulaC21H20ClN9O
Molecular Weight449.91 g/mol
Exact Mass449.15
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine
SMILESClc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C21H20ClN9O/c22-13-1-2-15-16(9-13)27-17(26-15)10-24-19-18-20(31(12-25-18)14-3-8-32-11-14)29-21(28-19)30-6-4-23-5-7-30/h1-3,8-9,11-12,23H,4-7,10H2,(H,26,27)(H,24,28,29)
InChIKeyFDLYUINBBHRCIE-UHFFFAOYSA-N
XLogP2.96
TPSA112.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-piperazin-1-ylpurin-6-amine?
The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine (CID 56947182) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine.
What is the SMILES notation for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine?
The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine is Clc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.
What is the InChIKey of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine?
The InChIKey is FDLYUINBBHRCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN9O/c22-13-1-2-15-16(9-13)27-17(26-15)10-24-19-18-20(31(12-25-18)14-3-8-32-11-14)29-21(28-19)30-6-4-23-5-7-30/h1-3,8-9,11-12,23H,4-7,10H2,(H,26,27)(H,24,28,29).
What are the key properties of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine?
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine has a molecular weight of 449.91 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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-piperazin-1-ylpurin-6-amine is sourced from PubChem (CID 56947182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).