9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine

C18H17FN8O2 — CID 51348373

IUPAC9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESNCCn1c(Cc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C18H17FN8O2/c19-18-24-16(21)15-17(25-18)27(4-2-20)14(23-15)6-9-5-12-13(29-8-28-12)7-10(9)11-1-3-22-26-11/h1,3,5,7H,2,4,6,8,20H2,(H,22,26)(H2,21,24,25)
InChIKeyIMUKHZZNTLYGQF-UHFFFAOYSA-N
MW396.39 g/mol
LogP1.22
Rot. Bonds5

About 9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine

9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (PubChem CID 51348373) has the molecular formula C18H17FN8O2 and a molecular weight of 396.39 g/mol. Its IUPAC name is 9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
PubChem CID51348373
Molecular FormulaC18H17FN8O2
Molecular Weight396.39 g/mol
Exact Mass396.15
IUPAC Name9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESNCCn1c(Cc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C18H17FN8O2/c19-18-24-16(21)15-17(25-18)27(4-2-20)14(23-15)6-9-5-12-13(29-8-28-12)7-10(9)11-1-3-22-26-11/h1,3,5,7H,2,4,6,8,20H2,(H,22,26)(H2,21,24,25)
InChIKeyIMUKHZZNTLYGQF-UHFFFAOYSA-N
XLogP1.22
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The IUPAC name of 9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (CID 51348373) is 9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine.
What is the SMILES notation for 9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The canonical SMILES for 9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is NCCn1c(Cc2cc3c(cc2-c2ccn[nH]2)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The InChIKey is IMUKHZZNTLYGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8O2/c19-18-24-16(21)15-17(25-18)27(4-2-20)14(23-15)6-9-5-12-13(29-8-28-12)7-10(9)11-1-3-22-26-11/h1,3,5,7H,2,4,6,8,20H2,(H,22,26)(H2,21,24,25).
What are the key properties of 9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine has a molecular weight of 396.39 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminoethyl)-2-fluoro-8-[[6-(1H-pyrazol-5-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is sourced from PubChem (CID 51348373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).