4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

C27H26F3N5O2 — CID 123812067

IUPAC4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
SMILESCc1ccnc(-c2cc3nc(C(=O)O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F3N5O2/c1-15-10-11-31-20(12-15)22-13-21-23(35(22)14-17-6-8-19(9-7-17)27(28,29)30)24(34-25(33-21)26(36)37)32-16(2)18-4-3-5-18/h6-13,16,18H,3-5,14H2,1-2H3,(H,36,37)(H,32,33,34)
InChIKeyPFNSAJRDSJBRTM-UHFFFAOYSA-N
MW509.53 g/mol
LogP6.17
Rot. Bonds7

About 4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (PubChem CID 123812067) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
PubChem CID123812067
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
SMILESCc1ccnc(-c2cc3nc(C(=O)O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H26F3N5O2/c1-15-10-11-31-20(12-15)22-13-21-23(35(22)14-17-6-8-19(9-7-17)27(28,29)30)24(34-25(33-21)26(36)37)32-16(2)18-4-3-5-18/h6-13,16,18H,3-5,14H2,1-2H3,(H,36,37)(H,32,33,34)
InChIKeyPFNSAJRDSJBRTM-UHFFFAOYSA-N
XLogP6.17
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325153
6-(1-cyclobutylethylamino)-8-(4-propan-2-ylpyrimidin-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318415
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318015
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-methylimidazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90319378
6-(1-cyclobutylethylamino)-8-(cyclohexen-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318511
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-propan-2-ylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325537
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-[[(2S)-1-hydroxypropan-2-yl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318478
6-[[(1R)-1-cyclobutylpropyl]amino]-8-(4-propan-2-yl-2-pyridinyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318453
6-(1-cyclobutylethylamino)-8-(5-ethyl-2-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467729
8-anilino-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90324992
6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90320133

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (CID 123812067) is 4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is Cc1ccnc(-c2cc3nc(C(=O)O)nc(NC(C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The InChIKey is PFNSAJRDSJBRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-15-10-11-31-20(12-15)22-13-21-23(35(22)14-17-6-8-19(9-7-17)27(28,29)30)24(34-25(33-21)26(36)37)32-16(2)18-4-3-5-18/h6-13,16,18H,3-5,14H2,1-2H3,(H,36,37)(H,32,33,34).
What are the key properties of 4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid has a molecular weight of 509.53 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclobutylethylamino)-6-(4-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 123812067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).