N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine

C26H31FN10O4 — CID 166633864

IUPACN-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
SMILESCOCCOCCOc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnn(C)c3)[nH]c2cc1F
InChIInChI=1S/C26H31FN10O4/c1-35-15-17(13-30-35)37-16-29-23-24(33-26(34-25(23)37)36-3-5-39-6-4-36)28-14-22-31-19-11-18(27)21(12-20(19)32-22)41-10-9-40-8-7-38-2/h11-13,15-16H,3-10,14H2,1-2H3,(H,31,32)(H,28,33,34)
InChIKeySIUIDAWJHAGUSX-UHFFFAOYSA-N
MW566.60 g/mol
LogP2.05
Rot. Bonds12

About N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine

N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine (PubChem CID 166633864) has the molecular formula C26H31FN10O4 and a molecular weight of 566.60 g/mol. Its IUPAC name is N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound NameN-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
PubChem CID166633864
Molecular FormulaC26H31FN10O4
Molecular Weight566.60 g/mol
Exact Mass566.25
IUPAC NameN-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
SMILESCOCCOCCOc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnn(C)c3)[nH]c2cc1F
InChIInChI=1S/C26H31FN10O4/c1-35-15-17(13-30-35)37-16-29-23-24(33-26(34-25(23)37)36-3-5-39-6-4-36)28-14-22-31-19-11-18(27)21(12-20(19)32-22)41-10-9-40-8-7-38-2/h11-13,15-16H,3-10,14H2,1-2H3,(H,31,32)(H,28,33,34)
InChIKeySIUIDAWJHAGUSX-UHFFFAOYSA-N
XLogP2.05
TPSA142.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(5-Ethoxy-6-Fluoro-1h-Benzimidazol-2-Yl)-1h-Pyrazol-4-Yl]-1,1-Diethylurea
CID 135566617
3-[2-[4-[4-(2-Methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10118562
3-(4-ethoxyphenyl)-N-(1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
CID 71667612
6-methoxy-2-(4-(2-(5-methoxypyridin-3-yl)vinyl)-1H-pyrazol-3-yl)-1H-benzo[d]imidazole
CID 135620677
N-((5-(2-(3-(6-methoxy-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-4-yl)vinyl)pyridin-3-yl)methyl)ethanamine
CID 135723775
6-methoxy-2-(4-(2-(pyridin-3-yl)vinyl)-1H-pyrazol-3-yl)-1H-benzo[d]imidazole
CID 135794286
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea
CID 46900267
4-N,4-N-dimethyl-1-N-[1-methyl-5-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzimidazol-2-yl]benzene-1,4-diamine
CID 145949933
N-(4-fluorophenyl)-1-methyl-5-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzimidazol-2-amine
CID 145952494
1-methyl-5-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxy-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
CID 145954667
N-(4-methoxyphenyl)-1-methyl-5-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzimidazol-2-amine
CID 145956614
N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-yl-9-pyridin-3-ylpurin-6-amine
CID 145963985

Frequently Asked Questions

What is the IUPAC name of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine (CID 166633864) is N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine is COCCOCCOc1cc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cnn(C)c3)[nH]c2cc1F.
What is the InChIKey of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
The InChIKey is SIUIDAWJHAGUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN10O4/c1-35-15-17(13-30-35)37-16-29-23-24(33-26(34-25(23)37)36-3-5-39-6-4-36)28-14-22-31-19-11-18(27)21(12-20(19)32-22)41-10-9-40-8-7-38-2/h11-13,15-16H,3-10,14H2,1-2H3,(H,31,32)(H,28,33,34).
What are the key properties of N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine?
N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine has a molecular weight of 566.60 g/mol, XLogP of 2.05, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-1H-benzimidazol-2-yl]methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 166633864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).