N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine

C21H22ClN9O — CID 137061056

IUPACN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine
SMILESClc1ccc2nc(C/N=C3\NC(N4CCNCC4)Nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C21H22ClN9O/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/h1-3,8-9,11-12,21,23,29H,4-7,10H2,(H,24,28)(H,26,27)
InChIKeyPJNDKVZPYMTONJ-UHFFFAOYSA-N
MW451.92 g/mol
LogP2.15
Rot. Bonds4

About N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine (PubChem CID 137061056) has the molecular formula C21H22ClN9O and a molecular weight of 451.92 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine.

Molecular Properties

Compound NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine
PubChem CID137061056
Molecular FormulaC21H22ClN9O
Molecular Weight451.92 g/mol
Exact Mass451.16
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine
SMILESClc1ccc2nc(C/N=C3\NC(N4CCNCC4)Nc4c3ncn4-c3ccoc3)[nH]c2c1
InChIInChI=1S/C21H22ClN9O/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/h1-3,8-9,11-12,21,23,29H,4-7,10H2,(H,24,28)(H,26,27)
InChIKeyPJNDKVZPYMTONJ-UHFFFAOYSA-N
XLogP2.15
TPSA111.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-N-(3-chlorophenyl)-1-(furan-2-ylmethyl)-2-N-methylimidazo[4,5-c]pyridine-2,6-diamine
CID 132457117
N-(3-Chlorophenyl)-3-[2-(furan-2-YL)-3H-imidazo[4,5-B]pyridin-3-YL]pyrrolidine-1-carboxamide
CID 87050912
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
CID 56844189
9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine
CID 56851710
N-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
CID 123251207
N-[(5-fluoro-3-methyl-1,2-dihydrobenzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
CID 145631620
9-(furan-3-yl)-7-methyl-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]-8H-purin-6-amine
CID 145631641
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
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid
CID 56835692
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
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
CID 56947186
N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
CID 56955978

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine?
The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine (CID 137061056) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine.
What is the SMILES notation for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine?
The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine is Clc1ccc2nc(C/N=C3\NC(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-yl-2,3-dihydro-1H-purin-6-imine?
The InChIKey is PJNDKVZPYMTONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN9O/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/h1-3,8-9,11-12,21,23,29H,4-7,10H2,(H,24,28)(H,26,27).
What are the key properties of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine?
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-yl-2,3-dihydro-1H-purin-6-imine has a molecular weight of 451.92 g/mol, XLogP of 2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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-yl-2,3-dihydro-1H-purin-6-imine is sourced from PubChem (CID 137061056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).