2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide

C19H24N6O3 — CID 135666000

IUPAC2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide
SMILESCc1cc(O)cc(CC(C)C(C)NC(=O)Cn2cnc3c(=O)[nH]c(N)nc32)c1
InChIInChI=1S/C19H24N6O3/c1-10-4-13(7-14(26)5-10)6-11(2)12(3)22-15(27)8-25-9-21-16-17(25)23-19(20)24-18(16)28/h4-5,7,9,11-12,26H,6,8H2,1-3H3,(H,22,27)(H3,20,23,24,28)
InChIKeyNSACDRWABQKXFT-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.10
Rot. Bonds6

About 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide

2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide (PubChem CID 135666000) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide
PubChem CID135666000
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide
SMILESCc1cc(O)cc(CC(C)C(C)NC(=O)Cn2cnc3c(=O)[nH]c(N)nc32)c1
InChIInChI=1S/C19H24N6O3/c1-10-4-13(7-14(26)5-10)6-11(2)12(3)22-15(27)8-25-9-21-16-17(25)23-19(20)24-18(16)28/h4-5,7,9,11-12,26H,6,8H2,1-3H3,(H,22,27)(H3,20,23,24,28)
InChIKeyNSACDRWABQKXFT-UHFFFAOYSA-N
XLogP1.10
TPSA138.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide (CID 135666000) is 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide is Cc1cc(O)cc(CC(C)C(C)NC(=O)Cn2cnc3c(=O)[nH]c(N)nc32)c1.
What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide?
The InChIKey is NSACDRWABQKXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-10-4-13(7-14(26)5-10)6-11(2)12(3)22-15(27)8-25-9-21-16-17(25)23-19(20)24-18(16)28/h4-5,7,9,11-12,26H,6,8H2,1-3H3,(H,22,27)(H3,20,23,24,28).
What are the key properties of 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide?
2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide has a molecular weight of 384.44 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-1H-purin-9-yl)-N-[4-(3-hydroxy-5-methylphenyl)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 135666000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).