2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide

C18H23N7O — CID 136553586

IUPAC2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide
SMILESCC(C)N(C)c1cccc(NC(=O)C(C)n2cnc3c(N)ncnc32)c1
InChIInChI=1S/C18H23N7O/c1-11(2)24(4)14-7-5-6-13(8-14)23-18(26)12(3)25-10-22-15-16(19)20-9-21-17(15)25/h5-12H,1-4H3,(H,23,26)(H2,19,20,21)
InChIKeyWHHVRHYSVZCPFH-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.45
Rot. Bonds5

About 2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide

2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide (PubChem CID 136553586) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide.

Molecular Properties

Compound Name2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide
PubChem CID136553586
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide
SMILESCC(C)N(C)c1cccc(NC(=O)C(C)n2cnc3c(N)ncnc32)c1
InChIInChI=1S/C18H23N7O/c1-11(2)24(4)14-7-5-6-13(8-14)23-18(26)12(3)25-10-22-15-16(19)20-9-21-17(15)25/h5-12H,1-4H3,(H,23,26)(H2,19,20,21)
InChIKeyWHHVRHYSVZCPFH-UHFFFAOYSA-N
XLogP2.45
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide?
The IUPAC name of 2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide (CID 136553586) is 2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide.
What is the SMILES notation for 2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide?
The canonical SMILES for 2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide is CC(C)N(C)c1cccc(NC(=O)C(C)n2cnc3c(N)ncnc32)c1.
What is the InChIKey of 2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide?
The InChIKey is WHHVRHYSVZCPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c1-11(2)24(4)14-7-5-6-13(8-14)23-18(26)12(3)25-10-22-15-16(19)20-9-21-17(15)25/h5-12H,1-4H3,(H,23,26)(H2,19,20,21).
What are the key properties of 2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide?
2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide has a molecular weight of 353.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminopurin-9-yl)-N-[3-[methyl(propan-2-yl)amino]phenyl]propanamide is sourced from PubChem (CID 136553586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).