2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid

C14H19N5O3 — CID 166106695

IUPAC2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid
SMILESCc1nc(NC(=O)C(C)(C)C(C)(C)C(=O)O)c2[nH]cnc2n1
InChIInChI=1S/C14H19N5O3/c1-7-17-9-8(15-6-16-9)10(18-7)19-11(20)13(2,3)14(4,5)12(21)22/h6H,1-5H3,(H,21,22)(H2,15,16,17,18,19,20)
InChIKeyDKRNKTVSICGSPD-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.74
Rot. Bonds4

About 2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid

2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid (PubChem CID 166106695) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is 2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid
PubChem CID166106695
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid
SMILESCc1nc(NC(=O)C(C)(C)C(C)(C)C(=O)O)c2[nH]cnc2n1
InChIInChI=1S/C14H19N5O3/c1-7-17-9-8(15-6-16-9)10(18-7)19-11(20)13(2,3)14(4,5)12(21)22/h6H,1-5H3,(H,21,22)(H2,15,16,17,18,19,20)
InChIKeyDKRNKTVSICGSPD-UHFFFAOYSA-N
XLogP1.74
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-[2-[(2,2,2-trifluoroacetyl)amino]-7H-purin-6-yl]acetamide
CID 170061846
N-[(E)-but-2-enyl]-2-methyl-7H-purin-6-amine
CID 154596530
2,2-dimethyl-4-(7H-purin-6-ylamino)butanoic acid
CID 114285512
N-[(2R)-butan-2-yl]-2-methyl-7H-purin-6-amine
CID 67967892
2-methyl-N-[(5-methylfuran-2-yl)methyl]-7H-purin-6-amine
CID 154596531
2-methyl-N-[(6-methylpyrazin-2-yl)methyl]-7H-purin-6-amine
CID 118317169
bis(2-methyl-7H-purin-6-amine);sulfuric acid
CID 118855862
N,2,2-trimethyl-3-[[2-(methylamino)-7H-purin-6-yl]amino]propanamide
CID 106280666
(2-methyl-7H-purin-6-yl)azanide;tungsten
CID 58774197
2-chloro-N-[(4,5-dimethyl-1H-imidazol-2-yl)methyl]-7H-purin-6-amine;2,2,2-trifluoroacetic acid
CID 167815073
N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane
CID 142220729
6-ethyl-2-methyl-7H-purine
CID 176927465

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid (CID 166106695) is 2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid is Cc1nc(NC(=O)C(C)(C)C(C)(C)C(=O)O)c2[nH]cnc2n1.
What is the InChIKey of 2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid?
The InChIKey is DKRNKTVSICGSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-7-17-9-8(15-6-16-9)10(18-7)19-11(20)13(2,3)14(4,5)12(21)22/h6H,1-5H3,(H,21,22)(H2,15,16,17,18,19,20).
What are the key properties of 2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid?
2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid has a molecular weight of 305.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyl-4-[(2-methyl-7H-purin-6-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 166106695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).