6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine

C20H17FN8 — CID 142742326

IUPAC6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine
SMILESFc1ccc(CNc2nc(NCc3nc4ccccc4[nH]3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H17FN8/c21-13-7-5-12(6-8-13)9-23-20-28-18(17-19(29-20)25-11-24-17)22-10-16-26-14-3-1-2-4-15(14)27-16/h1-8,11H,9-10H2,(H,26,27)(H3,22,23,24,25,28,29)
InChIKeyHWXFIGDDFUBGQH-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.59
Rot. Bonds6

About 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine

6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine (PubChem CID 142742326) has the molecular formula C20H17FN8 and a molecular weight of 388.41 g/mol. Its IUPAC name is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine
PubChem CID142742326
Molecular FormulaC20H17FN8
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine
SMILESFc1ccc(CNc2nc(NCc3nc4ccccc4[nH]3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C20H17FN8/c21-13-7-5-12(6-8-13)9-23-20-28-18(17-19(29-20)25-11-24-17)22-10-16-26-14-3-1-2-4-15(14)27-16/h1-8,11H,9-10H2,(H,26,27)(H3,22,23,24,25,28,29)
InChIKeyHWXFIGDDFUBGQH-UHFFFAOYSA-N
XLogP3.59
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine?
The IUPAC name of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine (CID 142742326) is 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine?
The canonical SMILES for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine is Fc1ccc(CNc2nc(NCc3nc4ccccc4[nH]3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine?
The InChIKey is HWXFIGDDFUBGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN8/c21-13-7-5-12(6-8-13)9-23-20-28-18(17-19(29-20)25-11-24-17)22-10-16-26-14-3-1-2-4-15(14)27-16/h1-8,11H,9-10H2,(H,26,27)(H3,22,23,24,25,28,29).
What are the key properties of 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine?
6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine has a molecular weight of 388.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1H-benzimidazol-2-ylmethyl)-2-N-[(4-fluorophenyl)methyl]-7H-purine-2,6-diamine is sourced from PubChem (CID 142742326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).