(2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol

C52H60FN15O — CID 126596173

About (2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol

(2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol (PubChem CID 126596173) has the molecular formula C52H60FN15O and a molecular weight of 930.15 g/mol. Its IUPAC name is (2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol
• PubChem CID: 126596173
• Molecular Formula: C52H60FN15O
• Molecular Weight: 930.15 g/mol
• Exact Mass: 929.51
• IUPAC Name: (2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol
• SMILES: CCCCNc1nc(N)nc2ccn(Cc3cc(F)cc(CC[C@@H](CO)Nc4nc(N)nc5ccn(Cc6ccccc6CCCCNc6nc(N)nc7ccn(CCc8ccccc8)c67)c45)c3)c12
• InChI: InChI=1S/C52H60FN15O/c1-2-3-22-57-48-45-42(61-51(55)64-48)20-26-67(45)31-36-28-35(29-39(53)30-36)16-17-40(33-69)59-49-46-43(62-52(56)65-49)21-27-68(46)32-38-15-8-7-13-37(38)14-9-10-23-58-47-44-41(60-50(54)63-47)19-25-66(44)24-18-34-11-5-4-6-12-34/h4-8,11-13,15,19-21,25-30,40,69H,2-3,9-10,14,16-18,22-24,31-33H2,1H3,(H3,54,58,60,63)(H3,55,57,61,64)(H3,56,59,62,65)/t40-/m0/s1
• InChIKey: UZIODWQQCGCMNX-FAIXQHPJSA-N
• XLogP: 8.20
• TPSA: 226.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	930.15
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol?

The IUPAC name of (2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol (CID 126596173) is (2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol.

What is the SMILES notation for (2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol?

The canonical SMILES for (2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol is CCCCNc1nc(N)nc2ccn(Cc3cc(F)cc(CC[C@@H](CO)Nc4nc(N)nc5ccn(Cc6ccccc6CCCCNc6nc(N)nc7ccn(CCc8ccccc8)c67)c45)c3)c12.

What is the InChIKey of (2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol?

The InChIKey is UZIODWQQCGCMNX-FAIXQHPJSA-N. The full InChI is InChI=1S/C52H60FN15O/c1-2-3-22-57-48-45-42(61-51(55)64-48)20-26-67(45)31-36-28-35(29-39(53)30-36)16-17-40(33-69)59-49-46-43(62-52(56)65-49)21-27-68(46)32-38-15-8-7-13-37(38)14-9-10-23-58-47-44-41(60-50(54)63-47)19-25-66(44)24-18-34-11-5-4-6-12-34/h4-8,11-13,15,19-21,25-30,40,69H,2-3,9-10,14,16-18,22-24,31-33H2,1H3,(H3,54,58,60,63)(H3,55,57,61,64)(H3,56,59,62,65)/t40-/m0/s1.

What are the key properties of (2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol?

(2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol has a molecular weight of 930.15 g/mol, XLogP of 8.20, 23 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-amino-5-[[2-[4-[[2-amino-5-(2-phenylethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]-4-[3-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluorophenyl]butan-1-ol is sourced from PubChem (CID 126596173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).