N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine

C22H18F3N10O2+ — CID 123896134

IUPACN-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine
SMILESCc1ccc(CNc2ncnc3nc(-[n+]4cnc5nc[nH]c5c4NCc4ccc(C(F)(F)F)o4)[nH]c23)o1
InChIInChI=1S/C22H17F3N10O2/c1-11-2-3-12(36-11)6-26-17-15-19(31-9-30-17)34-21(33-15)35-10-32-18-16(28-8-29-18)20(35)27-7-13-4-5-14(37-13)22(23,24)25/h2-5,8-10H,6-7H2,1H3,(H3,26,27,28,29,30,31,33,34)/p+1
InChIKeyUVUDNRPRPZCJAE-UHFFFAOYSA-O
MW511.45 g/mol
LogP3.64
Rot. Bonds7

About N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine

N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine (PubChem CID 123896134) has the molecular formula C22H18F3N10O2+ and a molecular weight of 511.45 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine
PubChem CID123896134
Molecular FormulaC22H18F3N10O2+
Molecular Weight511.45 g/mol
Exact Mass511.16
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine
SMILESCc1ccc(CNc2ncnc3nc(-[n+]4cnc5nc[nH]c5c4NCc4ccc(C(F)(F)F)o4)[nH]c23)o1
InChIInChI=1S/C22H17F3N10O2/c1-11-2-3-12(36-11)6-26-17-15-19(31-9-30-17)34-21(33-15)35-10-32-18-16(28-8-29-18)20(35)27-7-13-4-5-14(37-13)22(23,24)25/h2-5,8-10H,6-7H2,1H3,(H3,26,27,28,29,30,31,33,34)/p+1
InChIKeyUVUDNRPRPZCJAE-UHFFFAOYSA-O
XLogP3.64
TPSA150.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine with MolForge

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Related Compounds

Kinetin
CID 3830
Noberastine
CID 60531
N-(furan-2-ylmethyl)-9-methylpurin-6-amine
CID 221107
2-chloro-N-((furan-2-yl)methyl)-7H-purin-6-amine
CID 5037694
(E)-3-(5-(1-cyclohexyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)furan-2-yl)-N,N-dimethylacrylamide (3)
CID 122362931
2-Furan-2-yl-5-[4-(5-methyl-3H-imidazol-4-ylmethyl)-piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine
CID 11280440
9-Ethyl-8-furyl-adenine
CID 11229946
8-(Furan-2-yl)-3-(2-morpholin-4-ylethyl)-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 44438074
2-[6-(benzylamino)purin-9-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 44601522
8-(Furan-2-yl)-9-methylpurin-6-amine
CID 76324476
8-(Furan-2-yl)-9-propylpurin-6-amine
CID 76331702
2-[6-Amino-8-(furan-2-yl)purin-9-yl]ethanol
CID 76335305

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine (CID 123896134) is N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine is Cc1ccc(CNc2ncnc3nc(-[n+]4cnc5nc[nH]c5c4NCc4ccc(C(F)(F)F)o4)[nH]c23)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine?
The InChIKey is UVUDNRPRPZCJAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17F3N10O2/c1-11-2-3-12(36-11)6-26-17-15-19(31-9-30-17)34-21(33-15)35-10-32-18-16(28-8-29-18)20(35)27-7-13-4-5-14(37-13)22(23,24)25/h2-5,8-10H,6-7H2,1H3,(H3,26,27,28,29,30,31,33,34)/p+1.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine?
N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine has a molecular weight of 511.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-8-[6-[[5-(trifluoromethyl)furan-2-yl]methylamino]-7H-purin-1-ium-1-yl]-7H-purin-6-amine is sourced from PubChem (CID 123896134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).