(3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol

C57H73N17O4 — CID 126596177

About (3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol

(3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol (PubChem CID 126596177) has the molecular formula C57H73N17O4 and a molecular weight of 1060.33 g/mol. Its IUPAC name is (3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol.

Molecular Properties

• Compound Name: (3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol
• PubChem CID: 126596177
• Molecular Formula: C57H73N17O4
• Molecular Weight: 1060.33 g/mol
• Exact Mass: 1059.60
• IUPAC Name: (3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol
• SMILES: COc1ccccc1Cn1ccc2nc(N)nc(N[C@H](CCO)CCCCc3cn(CC4CCC4)c4c(N[C@H](CCO)CCCCc5cn(Cc6cccc(C)n6)c6c(NCc7cc(C)on7)nc(N)nc56)nc(N)nc34)c21
• InChI: InChI=1S/C57H73N17O4/c1-35-12-10-20-43(62-35)34-74-33-40(47-50(74)52(68-56(59)66-47)61-29-44-28-36(2)78-71-44)17-5-8-19-42(24-27-76)64-54-51-48(67-57(60)70-54)39(32-73(51)30-37-13-11-14-37)16-4-7-18-41(23-26-75)63-53-49-45(65-55(58)69-53)22-25-72(49)31-38-15-6-9-21-46(38)77-3/h6,9-10,12,15,20-22,25,28,32-33,37,41-42,75-76H,4-5,7-8,11,13-14,16-19,23-24,26-27,29-31,34H2,1-3H3,(H3,58,63,65,69)(H3,59,61,66,68)(H3,60,64,67,70)/t41-,42-/m0/s1
• InChIKey: LHEZIIGRIWUEOP-COCZKOEFSA-N
• XLogP: 8.34
• TPSA: 294.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1060.33
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol?

The IUPAC name of (3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol (CID 126596177) is (3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol.

What is the SMILES notation for (3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol?

The canonical SMILES for (3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol is COc1ccccc1Cn1ccc2nc(N)nc(N[C@H](CCO)CCCCc3cn(CC4CCC4)c4c(N[C@H](CCO)CCCCc5cn(Cc6cccc(C)n6)c6c(NCc7cc(C)on7)nc(N)nc56)nc(N)nc34)c21.

What is the InChIKey of (3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol?

The InChIKey is LHEZIIGRIWUEOP-COCZKOEFSA-N. The full InChI is InChI=1S/C57H73N17O4/c1-35-12-10-20-43(62-35)34-74-33-40(47-50(74)52(68-56(59)66-47)61-29-44-28-36(2)78-71-44)17-5-8-19-42(24-27-76)64-54-51-48(67-57(60)70-54)39(32-73(51)30-37-13-11-14-37)16-4-7-18-41(23-26-75)63-53-49-45(65-55(58)69-53)22-25-72(49)31-38-15-6-9-21-46(38)77-3/h6,9-10,12,15,20-22,25,28,32-33,37,41-42,75-76H,4-5,7-8,11,13-14,16-19,23-24,26-27,29-31,34H2,1-3H3,(H3,58,63,65,69)(H3,59,61,66,68)(H3,60,64,67,70)/t41-,42-/m0/s1.

What are the key properties of (3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol?

(3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol has a molecular weight of 1060.33 g/mol, XLogP of 8.34, 28 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[2-amino-4-[[(3S)-7-[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidin-7-yl]-1-hydroxyheptan-3-yl]amino]-5-(cyclobutylmethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-3-[[2-amino-5-[(2-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol is sourced from PubChem (CID 126596177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).