[4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate

C29H29F3N4O3 — CID 130221223

About [4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate

[4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate (PubChem CID 130221223) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is [4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate
• PubChem CID: 130221223
• Molecular Formula: C29H29F3N4O3
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.22
• IUPAC Name: [4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate
• SMILES: Cc1cccc(-c2c(C)c3nc(OC(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C29H29F3N4O3/c1-16-6-4-9-21(14-16)24-17(2)23-25(36(24)15-19-10-12-22(13-11-19)29(30,31)32)26(33-18(3)20-7-5-8-20)35-27(34-23)39-28(37)38/h4,6,9-14,18,20H,5,7-8,15H2,1-3H3,(H,37,38)(H,33,34,35)/t18-/m1/s1
• InChIKey: NLUUJWMDEFZDSG-GOSISDBHSA-N
• XLogP: 7.44
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate?

The IUPAC name of [4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate (CID 130221223) is [4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate.

What is the SMILES notation for [4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate?

The canonical SMILES for [4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate is Cc1cccc(-c2c(C)c3nc(OC(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of [4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate?

The InChIKey is NLUUJWMDEFZDSG-GOSISDBHSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-16-6-4-9-21(14-16)24-17(2)23-25(36(24)15-19-10-12-22(13-11-19)29(30,31)32)26(33-18(3)20-7-5-8-20)35-27(34-23)39-28(37)38/h4,6,9-14,18,20H,5,7-8,15H2,1-3H3,(H,37,38)(H,33,34,35)/t18-/m1/s1.

What are the key properties of [4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate?

[4-[[(1R)-1-cyclobutylethyl]amino]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate has a molecular weight of 538.57 g/mol, XLogP of 7.44, 7 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]-7-methyl-6-(3-methylphenyl)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 130221223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).