4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

C28H27F3N4O3 — CID 76683910

IUPAC4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
SMILESCc1cccc(-c2cc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F3N4O3/c1-16-5-3-8-20(13-16)23-14-22-24(35(23)15-18-9-11-21(12-10-18)38-28(29,30)31)25(34-26(33-22)27(36)37)32-17(2)19-6-4-7-19/h3,5,8-14,17,19H,4,6-7,15H2,1-2H3,(H,36,37)(H,32,33,34)/t17-/m1/s1
InChIKeyKUHCGKHPBZJDBH-QGZVFWFLSA-N
MW524.54 g/mol
LogP6.65
Rot. Bonds8

About 4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid

4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (PubChem CID 76683910) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
PubChem CID76683910
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Name4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
SMILESCc1cccc(-c2cc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F3N4O3/c1-16-5-3-8-20(13-16)23-14-22-24(35(23)15-18-9-11-21(12-10-18)38-28(29,30)31)25(34-26(33-22)27(36)37)32-17(2)19-6-4-7-19/h3,5,8-14,17,19H,4,6-7,15H2,1-2H3,(H,36,37)(H,32,33,34)/t17-/m1/s1
InChIKeyKUHCGKHPBZJDBH-QGZVFWFLSA-N
XLogP6.65
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid (CID 76683910) is 4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is Cc1cccc(-c2cc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
The InChIKey is KUHCGKHPBZJDBH-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-16-5-3-8-20(13-16)23-14-22-24(35(23)15-18-9-11-21(12-10-18)38-28(29,30)31)25(34-26(33-22)27(36)37)32-17(2)19-6-4-7-19/h3,5,8-14,17,19H,4,6-7,15H2,1-2H3,(H,36,37)(H,32,33,34)/t17-/m1/s1.
What are the key properties of 4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid?
4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid has a molecular weight of 524.54 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 76683910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).