5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine

C27H27ClF3N5 — CID 118511882

About 5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine

5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 118511882) has the molecular formula C27H27ClF3N5 and a molecular weight of 514.00 g/mol. Its IUPAC name is 5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 118511882
• Molecular Formula: C27H27ClF3N5
• Molecular Weight: 514.00 g/mol
• Exact Mass: 513.19
• IUPAC Name: 5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: Cc1cccc(-c2cc3nc(Cl)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2N)c1
• InChI: InChI=1S/C27H27ClF3N5/c1-15-5-3-8-18(11-15)23-13-22-24(25(35-26(28)34-22)33-16(2)17-6-4-7-17)36(23)14-19-9-10-20(12-21(19)32)27(29,30)31/h3,5,8-13,16-17H,4,6-7,14,32H2,1-2H3,(H,33,34,35)/t16-/m1/s1
• InChIKey: ZQIWMGBQKLVAIP-MRXNPFEDSA-N
• XLogP: 7.31
• TPSA: 68.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.00
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine?

The IUPAC name of 5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine (CID 118511882) is 5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine is Cc1cccc(-c2cc3nc(Cl)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2N)c1.

What is the InChIKey of 5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine?

The InChIKey is ZQIWMGBQKLVAIP-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H27ClF3N5/c1-15-5-3-8-18(11-15)23-13-22-24(25(35-26(28)34-22)33-16(2)17-6-4-7-17)36(23)14-19-9-10-20(12-21(19)32)27(29,30)31/h3,5,8-13,16-17H,4,6-7,14,32H2,1-2H3,(H,33,34,35)/t16-/m1/s1.

What are the key properties of 5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine?

5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 514.00 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-2-chloro-N-[(1R)-1-cyclobutylethyl]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 118511882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).