1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol

C52H48ClN15O4+2 — CID 123943765

About 1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol

1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol (PubChem CID 123943765) has the molecular formula C52H48ClN15O4+2 and a molecular weight of 982.51 g/mol. Its IUPAC name is 1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol
• PubChem CID: 123943765
• Molecular Formula: C52H48ClN15O4+2
• Molecular Weight: 982.51 g/mol
• Exact Mass: 981.37
• IUPAC Name: 1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol
• SMILES: CC(O)C#Cc1cc2c(-c3ccnc(N)n3)cn(C(C)C[n+]3ccc(-c4c[nH]c5c(-[n+]6cc(Cl)c(-c7cn(CCO)c8cnc(C#CC(C)(C)O)cc78)nc6N)nc(C#CC6(O)CC6)cc45)nc3N)c2cn1
• InChI: InChI=1S/C52H46ClN15O4/c1-29(67-27-38(41-9-15-57-48(54)62-41)34-19-31(6-5-30(2)70)59-24-44(34)67)25-66-16-10-42(63-49(66)55)37-22-60-46-36(37)21-33(8-12-52(72)13-14-52)61-47(46)68-28-40(53)45(64-50(68)56)39-26-65(17-18-69)43-23-58-32(20-35(39)43)7-11-51(3,4)71/h9-10,15-16,19-24,26-30,56,69-72H,13-14,17-18,25H2,1-4H3,(H4,54,55,57,60,61,62,63)/p+2
• InChIKey: PYKCMOSUOIGNJM-UHFFFAOYSA-P
• XLogP: 3.79
• TPSA: 282.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.51
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol?

The IUPAC name of 1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol (CID 123943765) is 1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol.

What is the SMILES notation for 1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol?

The canonical SMILES for 1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol is CC(O)C#Cc1cc2c(-c3ccnc(N)n3)cn(C(C)C[n+]3ccc(-c4c[nH]c5c(-[n+]6cc(Cl)c(-c7cn(CCO)c8cnc(C#CC(C)(C)O)cc78)nc6N)nc(C#CC6(O)CC6)cc45)nc3N)c2cn1.

What is the InChIKey of 1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol?

The InChIKey is PYKCMOSUOIGNJM-UHFFFAOYSA-P. The full InChI is InChI=1S/C52H46ClN15O4/c1-29(67-27-38(41-9-15-57-48(54)62-41)34-19-31(6-5-30(2)70)59-24-44(34)67)25-66-16-10-42(63-49(66)55)37-22-60-46-36(37)21-33(8-12-52(72)13-14-52)61-47(46)68-28-40(53)45(64-50(68)56)39-26-65(17-18-69)43-23-58-32(20-35(39)43)7-11-51(3,4)71/h9-10,15-16,19-24,26-30,56,69-72H,13-14,17-18,25H2,1-4H3,(H4,54,55,57,60,61,62,63)/p+2.

What are the key properties of 1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol?

1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol has a molecular weight of 982.51 g/mol, XLogP of 3.79, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[2-amino-1-[2-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxybut-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]propyl]pyrimidin-1-ium-4-yl]-7-[2-amino-5-chloro-4-[1-(2-hydroxyethyl)-5-(3-hydroxy-3-methylbut-1-ynyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidin-1-ium-1-yl]-1H-pyrrolo[2,3-c]pyridin-5-yl]ethynyl]cyclopropan-1-ol is sourced from PubChem (CID 123943765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).