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

C25H27FN8O — CID 123251207

IUPACN-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
SMILESCCc1c(CNc2nc(N3CCN(C)CC3)nc3c2ncn3-c2ccoc2)[nH]c2cc(F)ccc12
InChIInChI=1S/C25H27FN8O/c1-3-18-19-5-4-16(26)12-20(19)29-21(18)13-27-23-22-24(34(15-28-22)17-6-11-35-14-17)31-25(30-23)33-9-7-32(2)8-10-33/h4-6,11-12,14-15,29H,3,7-10,13H2,1-2H3,(H,27,30,31)
InChIKeyNZPLEHOEZHGYTN-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.96
Rot. Bonds6

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

N-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine (PubChem CID 123251207) has the molecular formula C25H27FN8O and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine.

Molecular Properties

Compound NameN-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
PubChem CID123251207
Molecular FormulaC25H27FN8O
Molecular Weight474.54 g/mol
Exact Mass474.23
IUPAC NameN-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine
SMILESCCc1c(CNc2nc(N3CCN(C)CC3)nc3c2ncn3-c2ccoc2)[nH]c2cc(F)ccc12
InChIInChI=1S/C25H27FN8O/c1-3-18-19-5-4-16(26)12-20(19)29-21(18)13-27-23-22-24(34(15-28-22)17-6-11-35-14-17)31-25(30-23)33-9-7-32(2)8-10-33/h4-6,11-12,14-15,29H,3,7-10,13H2,1-2H3,(H,27,30,31)
InChIKeyNZPLEHOEZHGYTN-UHFFFAOYSA-N
XLogP3.96
TPSA91.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-(aminomethyl)furan-3-yl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 50942118
7-(furan-2-ylmethyl)-N-(3-imidazol-1-ylpropyl)-5,6-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 2930286
Furan-2-ylmethyl-methyl-(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-amine
CID 9905079
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-(6-furan-3-yl-pyridin-3-ylmethyl)-9H-purine-2,6-diamine
CID 73350613
N-(furan-2-ylmethyl)-8-methyl-5H-pyrimido[5,4-b]indol-4-amine
CID 663609
N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 3981341
N-((S)-1-(4-fluorophenyl)ethyl)-6-(furan-3-yl)-2-(3H-imidazo[4,5-c]pyridin-3-yl)pyrimidin-4-amine
CID 44419556
N-[4-(aminomethyl)furan-3-yl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53324117
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(furan-3-yl)-3-pyridinyl]purine-2,6-diamine
CID 155552580
furan-2-yl-[4-(5H-pyrimido[5,4-b]indol-4-yl)piperazin-1-yl]methanone
CID 658799
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4H-furo[3,2-b]pyrrole-5-carboxamide
CID 90683889
N-(furan-3-ylmethyl)-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-3-amine
CID 135145579

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine?
The IUPAC name of N-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine (CID 123251207) is N-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine.
What is the SMILES notation for N-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine?
The canonical SMILES for N-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine is CCc1c(CNc2nc(N3CCN(C)CC3)nc3c2ncn3-c2ccoc2)[nH]c2cc(F)ccc12.
What is the InChIKey of N-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine?
The InChIKey is NZPLEHOEZHGYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O/c1-3-18-19-5-4-16(26)12-20(19)29-21(18)13-27-23-22-24(34(15-28-22)17-6-11-35-14-17)31-25(30-23)33-9-7-32(2)8-10-33/h4-6,11-12,14-15,29H,3,7-10,13H2,1-2H3,(H,27,30,31).
What are the key properties of N-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine?
N-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine has a molecular weight of 474.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-6-fluoro-1H-indol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine is sourced from PubChem (CID 123251207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).