2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine

C18H23FN7+ — CID 123412054

IUPAC2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(F)cc3)c3[nH]c[nH+]c3n2)CC1
InChIInChI=1S/C18H22FN7/c19-12-3-1-11(2-4-12)9-21-16-15-17(23-10-22-15)26-18(25-16)24-14-7-5-13(20)6-8-14/h1-4,10,13-14H,5-9,20H2,(H3,21,22,23,24,25,26)/p+1
InChIKeyCGXFCZAPWPWLRG-UHFFFAOYSA-O
MW356.43 g/mol
LogP2.20
Rot. Bonds5

About 2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine (PubChem CID 123412054) has the molecular formula C18H23FN7+ and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine
PubChem CID123412054
Molecular FormulaC18H23FN7+
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(F)cc3)c3[nH]c[nH+]c3n2)CC1
InChIInChI=1S/C18H22FN7/c19-12-3-1-11(2-4-12)9-21-16-15-17(23-10-22-15)26-18(25-16)24-14-7-5-13(20)6-8-14/h1-4,10,13-14H,5-9,20H2,(H3,21,22,23,24,25,26)/p+1
InChIKeyCGXFCZAPWPWLRG-UHFFFAOYSA-O
XLogP2.20
TPSA105.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine (CID 123412054) is 2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine is NC1CCC(Nc2nc(NCc3ccc(F)cc3)c3[nH]c[nH+]c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine?
The InChIKey is CGXFCZAPWPWLRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22FN7/c19-12-3-1-11(2-4-12)9-21-16-15-17(23-10-22-15)26-18(25-16)24-14-7-5-13(20)6-8-14/h1-4,10,13-14H,5-9,20H2,(H3,21,22,23,24,25,26)/p+1.
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine has a molecular weight of 356.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[(4-fluorophenyl)methyl]-7H-purin-9-ium-2,6-diamine is sourced from PubChem (CID 123412054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).