4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

C36H36FN10O3+ — CID 123545191

IUPAC4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCOCCCn1cc(-c2cc[n+](-c3nc(C#CC(C)(C)O)cc4c(-c5nc(N)ncc5F)c[nH]c34)c(N)n2)c2cc(C#CC(C)(C)O)ncc21
InChIInChI=1S/C36H35FN10O3/c1-35(2,48)10-7-21-15-23-26(20-46(12-6-14-50-5)29(23)19-40-21)28-9-13-47(34(39)44-28)32-31-24(16-22(43-32)8-11-36(3,4)49)25(17-41-31)30-27(37)18-42-33(38)45-30/h9,13,15-20,39,48-49H,6,12,14H2,1-5H3,(H3,38,41,42,43,45)/p+1
InChIKeyZKGDDQZLKAMIAB-UHFFFAOYSA-O
MW675.75 g/mol
LogP3.29
Rot. Bonds7

About 4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 123545191) has the molecular formula C36H36FN10O3+ and a molecular weight of 675.75 g/mol. Its IUPAC name is 4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
PubChem CID123545191
Molecular FormulaC36H36FN10O3+
Molecular Weight675.75 g/mol
Exact Mass675.30
IUPAC Name4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESCOCCCn1cc(-c2cc[n+](-c3nc(C#CC(C)(C)O)cc4c(-c5nc(N)ncc5F)c[nH]c34)c(N)n2)c2cc(C#CC(C)(C)O)ncc21
InChIInChI=1S/C36H35FN10O3/c1-35(2,48)10-7-21-15-23-26(20-46(12-6-14-50-5)29(23)19-40-21)28-9-13-47(34(39)44-28)32-31-24(16-22(43-32)8-11-36(3,4)49)25(17-41-31)30-27(37)18-42-33(38)45-30/h9,13,15-20,39,48-49H,6,12,14H2,1-5H3,(H3,38,41,42,43,45)/p+1
InChIKeyZKGDDQZLKAMIAB-UHFFFAOYSA-O
XLogP3.29
TPSA190.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.75
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol with MolForge

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Related Compounds

2-(1-{[2-(5-Fluoro-1h-Indol-4-Yl)-4-(Morpholin-4-Yl)pyrido[3,2-D]pyrimidin-6-Yl]methyl}piperidin-4-Yl)propan-2-Ol
CID 53378051
(3R)-3-methyl-4-[1-methyl-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720886
(3R)-4-[6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-methylimidazo[4,5-c]pyridin-4-yl]-3-methylmorpholine
CID 118720887
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-N-(pyridin-2-ylmethyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 11214464
Cdk4/6-IN-16
CID 58299817
5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166625278
5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
CID 166627919
5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166629983
2-[1-[[2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 71456597
2-[1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-1-ium-4-yl]propan-2-ol
CID 78225483
9-(3-fluorophenyl)-2-morpholin-4-yl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]purin-6-amine
CID 145965218
2-(3,5-difluorophenyl)-4-[4-[[4-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]piperidin-1-yl]-1H-imidazo[4,5-c]pyridine
CID 162647710

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (CID 123545191) is 4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is COCCCn1cc(-c2cc[n+](-c3nc(C#CC(C)(C)O)cc4c(-c5nc(N)ncc5F)c[nH]c34)c(N)n2)c2cc(C#CC(C)(C)O)ncc21.
What is the InChIKey of 4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is ZKGDDQZLKAMIAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H35FN10O3/c1-35(2,48)10-7-21-15-23-26(20-46(12-6-14-50-5)29(23)19-40-21)28-9-13-47(34(39)44-28)32-31-24(16-22(43-32)8-11-36(3,4)49)25(17-41-31)30-27(37)18-42-33(38)45-30/h9,13,15-20,39,48-49H,6,12,14H2,1-5H3,(H3,38,41,42,43,45)/p+1.
What are the key properties of 4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?
4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 675.75 g/mol, XLogP of 3.29, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-amino-1-[3-(2-amino-5-fluoropyrimidin-4-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrimidin-1-ium-4-yl]-1-(3-methoxypropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 123545191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).