2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide

C18H22N6O — CID 122142081

IUPAC2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide
SMILESCC(C)(C)C(=O)NCCNc1ncnc2c1ncn2-c1ccccc1
InChIInChI=1S/C18H22N6O/c1-18(2,3)17(25)20-10-9-19-15-14-16(22-11-21-15)24(12-23-14)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,20,25)(H,19,21,22)
InChIKeyVAGDPRMEZITROC-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.39
Rot. Bonds5

About 2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide

2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide (PubChem CID 122142081) has the molecular formula C18H22N6O and a molecular weight of 338.41 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide
PubChem CID122142081
Molecular FormulaC18H22N6O
Molecular Weight338.41 g/mol
Exact Mass338.19
IUPAC Name2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide
SMILESCC(C)(C)C(=O)NCCNc1ncnc2c1ncn2-c1ccccc1
InChIInChI=1S/C18H22N6O/c1-18(2,3)17(25)20-10-9-19-15-14-16(22-11-21-15)24(12-23-14)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,20,25)(H,19,21,22)
InChIKeyVAGDPRMEZITROC-UHFFFAOYSA-N
XLogP2.39
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.39
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 2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide (CID 122142081) is 2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide is CC(C)(C)C(=O)NCCNc1ncnc2c1ncn2-c1ccccc1.
What is the InChIKey of 2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide?
The InChIKey is VAGDPRMEZITROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-18(2,3)17(25)20-10-9-19-15-14-16(22-11-21-15)24(12-23-14)13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H,20,25)(H,19,21,22).
What are the key properties of 2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide?
2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide has a molecular weight of 338.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[(9-phenylpurin-6-yl)amino]ethyl]propanamide is sourced from PubChem (CID 122142081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).