9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine

C18H21FN6 — CID 57233730

IUPAC9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine
SMILESC[C@H]1CNCC[C@H]1Nc1nc2cncnc2n1Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN6/c1-12-8-20-7-6-15(12)23-18-24-16-9-21-11-22-17(16)25(18)10-13-2-4-14(19)5-3-13/h2-5,9,11-12,15,20H,6-8,10H2,1H3,(H,23,24)/t12-,15+/m0/s1
InChIKeyDEEDKKSMHAAANM-SWLSCSKDSA-N
MW340.41 g/mol
LogP2.42
Rot. Bonds4

About 9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine

9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine (PubChem CID 57233730) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine.

Molecular Properties

Compound Name9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine
PubChem CID57233730
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine
SMILESC[C@H]1CNCC[C@H]1Nc1nc2cncnc2n1Cc1ccc(F)cc1
InChIInChI=1S/C18H21FN6/c1-12-8-20-7-6-15(12)23-18-24-16-9-21-11-22-17(16)25(18)10-13-2-4-14(19)5-3-13/h2-5,9,11-12,15,20H,6-8,10H2,1H3,(H,23,24)/t12-,15+/m0/s1
InChIKeyDEEDKKSMHAAANM-SWLSCSKDSA-N
XLogP2.42
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine?
The IUPAC name of 9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine (CID 57233730) is 9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine.
What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine?
The canonical SMILES for 9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine is C[C@H]1CNCC[C@H]1Nc1nc2cncnc2n1Cc1ccc(F)cc1.
What is the InChIKey of 9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine?
The InChIKey is DEEDKKSMHAAANM-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H21FN6/c1-12-8-20-7-6-15(12)23-18-24-16-9-21-11-22-17(16)25(18)10-13-2-4-14(19)5-3-13/h2-5,9,11-12,15,20H,6-8,10H2,1H3,(H,23,24)/t12-,15+/m0/s1.
What are the key properties of 9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine?
9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine has a molecular weight of 340.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-fluorophenyl)methyl]-N-[(3S,4R)-3-methylpiperidin-4-yl]purin-8-amine is sourced from PubChem (CID 57233730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).