[5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate

C28H28F3N5O3 — CID 130221861

About [5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate

[5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate (PubChem CID 130221861) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is [5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate
• PubChem CID: 130221861
• Molecular Formula: C28H28F3N5O3
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.21
• IUPAC Name: [5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate
• SMILES: Cc1cccc(-c2cc3nc(OC(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2N)c1
• InChI: InChI=1S/C28H28F3N5O3/c1-15-5-3-8-18(11-15)23-13-22-24(36(23)14-19-9-10-20(12-21(19)32)28(29,30)31)25(33-16(2)17-6-4-7-17)35-26(34-22)39-27(37)38/h3,5,8-13,16-17H,4,6-7,14,32H2,1-2H3,(H,37,38)(H,33,34,35)/t16-/m1/s1
• InChIKey: IGEHECSEVGEDEI-MRXNPFEDSA-N
• XLogP: 6.71
• TPSA: 115.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate?

The IUPAC name of [5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate (CID 130221861) is [5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate.

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

The canonical SMILES for [5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate is Cc1cccc(-c2cc3nc(OC(=O)O)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]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate?

The InChIKey is IGEHECSEVGEDEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-15-5-3-8-18(11-15)23-13-22-24(36(23)14-19-9-10-20(12-21(19)32)28(29,30)31)25(33-16(2)17-6-4-7-17)35-26(34-22)39-27(37)38/h3,5,8-13,16-17H,4,6-7,14,32H2,1-2H3,(H,37,38)(H,33,34,35)/t16-/m1/s1.

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

[5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate has a molecular weight of 539.56 g/mol, XLogP of 6.71, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-amino-4-(trifluoromethyl)phenyl]methyl]-4-[[(1R)-1-cyclobutylethyl]amino]-6-(3-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 130221861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).