2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one

C20H19N5O2 — CID 135491126

IUPAC2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2-c2ccc(OCCCc3ccccc3)cc2)c(=O)[nH]1
InChIInChI=1S/C20H19N5O2/c21-20-23-18-17(19(26)24-20)22-13-25(18)15-8-10-16(11-9-15)27-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12H2,(H3,21,23,24,26)
InChIKeyNIOCQGRCTSEXHF-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.70
Rot. Bonds6

About 2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one

2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one (PubChem CID 135491126) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one
PubChem CID135491126
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2-c2ccc(OCCCc3ccccc3)cc2)c(=O)[nH]1
InChIInChI=1S/C20H19N5O2/c21-20-23-18-17(19(26)24-20)22-13-25(18)15-8-10-16(11-9-15)27-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12H2,(H3,21,23,24,26)
InChIKeyNIOCQGRCTSEXHF-UHFFFAOYSA-N
XLogP2.70
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
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 2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one (CID 135491126) is 2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one is Nc1nc2c(ncn2-c2ccc(OCCCc3ccccc3)cc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one?
The InChIKey is NIOCQGRCTSEXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c21-20-23-18-17(19(26)24-20)22-13-25(18)15-8-10-16(11-9-15)27-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12H2,(H3,21,23,24,26).
What are the key properties of 2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one?
2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one has a molecular weight of 361.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[4-(3-phenylpropoxy)phenyl]-1H-purin-6-one is sourced from PubChem (CID 135491126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).