6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one

C16H18F2N6O — CID 11638823

IUPAC6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)c(F)c3)c2n1
InChIInChI=1S/C16H18F2N6O/c1-2-3-6-20-15-22-13(19)12-14(23-15)24(16(25)21-12)8-9-4-5-10(17)11(18)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,21,25)(H3,19,20,22,23)
InChIKeyUXZOOVRJDLGNBF-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.24
Rot. Bonds6

About 6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one (PubChem CID 11638823) has the molecular formula C16H18F2N6O and a molecular weight of 348.36 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one
PubChem CID11638823
Molecular FormulaC16H18F2N6O
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)c(F)c3)c2n1
InChIInChI=1S/C16H18F2N6O/c1-2-3-6-20-15-22-13(19)12-14(23-15)24(16(25)21-12)8-9-4-5-10(17)11(18)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,21,25)(H3,19,20,22,23)
InChIKeyUXZOOVRJDLGNBF-UHFFFAOYSA-N
XLogP2.24
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one (CID 11638823) is 6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)c(F)c3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one?
The InChIKey is UXZOOVRJDLGNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N6O/c1-2-3-6-20-15-22-13(19)12-14(23-15)24(16(25)21-12)8-9-4-5-10(17)11(18)7-9/h4-5,7H,2-3,6,8H2,1H3,(H,21,25)(H3,19,20,22,23).
What are the key properties of 6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one has a molecular weight of 348.36 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[(3,4-difluorophenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 11638823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).