7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid

C21H22ClN5O2 — CID 123184347

IUPAC7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)nc2nc(C3CC3)n(Cc3ccc(Cl)cc3)c12)C1CC1
InChIInChI=1S/C21H22ClN5O2/c1-11(13-4-5-13)23-17-16-18(25-19(24-17)21(28)29)26-20(14-6-7-14)27(16)10-12-2-8-15(22)9-3-12/h2-3,8-9,11,13-14H,4-7,10H2,1H3,(H,28,29)(H,23,24,25)
InChIKeyXKCGIYVXMLRHKC-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.31
Rot. Bonds7

About 7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid

7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid (PubChem CID 123184347) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid
PubChem CID123184347
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid
SMILESCC(Nc1nc(C(=O)O)nc2nc(C3CC3)n(Cc3ccc(Cl)cc3)c12)C1CC1
InChIInChI=1S/C21H22ClN5O2/c1-11(13-4-5-13)23-17-16-18(25-19(24-17)21(28)29)26-20(14-6-7-14)27(16)10-12-2-8-15(22)9-3-12/h2-3,8-9,11,13-14H,4-7,10H2,1H3,(H,28,29)(H,23,24,25)
InChIKeyXKCGIYVXMLRHKC-UHFFFAOYSA-N
XLogP4.31
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(3-chlorophenyl)-7-[(4-chlorophenyl)methyl]-6-[[(1R)-1-cyclopropylethyl]amino]purine-2-carboxylic acid
CID 90318765
7-[(4-chlorophenyl)methyl]-6-(1-cyclohexylethylamino)-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123399869
8-(4-chlorophenyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467544
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-ethylpiperidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90319920
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318015
8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90324992
6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318478
6-(1-cyclopropylethylamino)-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123868198
6-(1-cyclobutylethylamino)-8-(5-ethyl-2-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467729
6-[[(1R)-1-cyclopropylethyl]amino]-8-(4-hydroxy-2-methylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 137283613
6-(1-cyclopropylethylamino)-8-(3,5-dimethoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 123702224
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylphenyl)methyl]-8-(5-propan-2-yl-1,3-thiazol-2-yl)purine-2-carboxylic acid
CID 118566460

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid (CID 123184347) is 7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid is CC(Nc1nc(C(=O)O)nc2nc(C3CC3)n(Cc3ccc(Cl)cc3)c12)C1CC1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid?
The InChIKey is XKCGIYVXMLRHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-11(13-4-5-13)23-17-16-18(25-19(24-17)21(28)29)26-20(14-6-7-14)27(16)10-12-2-8-15(22)9-3-12/h2-3,8-9,11,13-14H,4-7,10H2,1H3,(H,28,29)(H,23,24,25).
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid?
7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid has a molecular weight of 411.89 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-cyclopropyl-6-(1-cyclopropylethylamino)purine-2-carboxylic acid is sourced from PubChem (CID 123184347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).