2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride

C16H17ClFN5O — CID 118455690

IUPAC2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride
SMILESCl.Nc1nc2nc[nH]c2c(=O)n1CCc1ccc(C2CC2)cc1F
InChIInChI=1S/C16H16FN5O.ClH/c17-12-7-11(9-1-2-9)4-3-10(12)5-6-22-15(23)13-14(20-8-19-13)21-16(22)18;/h3-4,7-9H,1-2,5-6H2,(H2,18,21)(H,19,20);1H
InChIKeyQCCPSKJNIQKMPH-UHFFFAOYSA-N
MW349.80 g/mol
LogP2.38
Rot. Bonds4

About 2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride

2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride (PubChem CID 118455690) has the molecular formula C16H17ClFN5O and a molecular weight of 349.80 g/mol. Its IUPAC name is 2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride
PubChem CID118455690
Molecular FormulaC16H17ClFN5O
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC Name2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride
SMILESCl.Nc1nc2nc[nH]c2c(=O)n1CCc1ccc(C2CC2)cc1F
InChIInChI=1S/C16H16FN5O.ClH/c17-12-7-11(9-1-2-9)4-3-10(12)5-6-22-15(23)13-14(20-8-19-13)21-16(22)18;/h3-4,7-9H,1-2,5-6H2,(H2,18,21)(H,19,20);1H
InChIKeyQCCPSKJNIQKMPH-UHFFFAOYSA-N
XLogP2.38
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride?
The IUPAC name of 2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride (CID 118455690) is 2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride?
The canonical SMILES for 2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride is Cl.Nc1nc2nc[nH]c2c(=O)n1CCc1ccc(C2CC2)cc1F.
What is the InChIKey of 2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride?
The InChIKey is QCCPSKJNIQKMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O.ClH/c17-12-7-11(9-1-2-9)4-3-10(12)5-6-22-15(23)13-14(20-8-19-13)21-16(22)18;/h3-4,7-9H,1-2,5-6H2,(H2,18,21)(H,19,20);1H.
What are the key properties of 2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride?
2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride has a molecular weight of 349.80 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(4-cyclopropyl-2-fluorophenyl)ethyl]-7H-purin-6-one;hydrochloride is sourced from PubChem (CID 118455690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).