5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C27H40ClN7O2 — CID 171548680

About 5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 171548680) has the molecular formula C27H40ClN7O2 and a molecular weight of 530.12 g/mol. Its IUPAC name is 5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 171548680
• Molecular Formula: C27H40ClN7O2
• Molecular Weight: 530.12 g/mol
• Exact Mass: 529.29
• IUPAC Name: 5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CCCCCNc1nc(N)nc2c(Cl)cn(Cc3ccc(CN4CCC[C@H]4COCCN)cc3OC)c12
• InChI: InChI=1S/C27H40ClN7O2/c1-3-4-5-11-31-26-25-24(32-27(30)33-26)22(28)17-35(25)16-20-9-8-19(14-23(20)36-2)15-34-12-6-7-21(34)18-37-13-10-29/h8-9,14,17,21H,3-7,10-13,15-16,18,29H2,1-2H3,(H3,30,31,32,33)/t21-/m0/s1
• InChIKey: KQZCJWFALRDJHB-NRFANRHFSA-N
• XLogP: 4.27
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.12
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 171548680) is 5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCCNc1nc(N)nc2c(Cl)cn(Cc3ccc(CN4CCC[C@H]4COCCN)cc3OC)c12.

What is the InChIKey of 5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is KQZCJWFALRDJHB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H40ClN7O2/c1-3-4-5-11-31-26-25-24(32-27(30)33-26)22(28)17-35(25)16-20-9-8-19(14-23(20)36-2)15-34-12-6-7-21(34)18-37-13-10-29/h8-9,14,17,21H,3-7,10-13,15-16,18,29H2,1-2H3,(H3,30,31,32,33)/t21-/m0/s1.

What are the key properties of 5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 530.12 g/mol, XLogP of 4.27, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[(2S)-2-(2-aminoethoxymethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenyl]methyl]-7-chloro-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 171548680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).