ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate

C25H25N9O3 — CID 164764116

IUPACethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate
SMILESCCOC(=O)Cn1cnc2nc(N3CCN(c4ccc(O)cn4)CC3)nc(-n3ncc4ccccc43)c21
InChIInChI=1S/C25H25N9O3/c1-2-37-21(36)15-33-16-27-23-22(33)24(34-19-6-4-3-5-17(19)13-28-34)30-25(29-23)32-11-9-31(10-12-32)20-8-7-18(35)14-26-20/h3-8,13-14,16,35H,2,9-12,15H2,1H3
InChIKeySFCASZXKRAXZCD-UHFFFAOYSA-N
MW499.54 g/mol
LogP2.16
Rot. Bonds6

About ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate

ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate (PubChem CID 164764116) has the molecular formula C25H25N9O3 and a molecular weight of 499.54 g/mol. Its IUPAC name is ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate
PubChem CID164764116
Molecular FormulaC25H25N9O3
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Nameethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate
SMILESCCOC(=O)Cn1cnc2nc(N3CCN(c4ccc(O)cn4)CC3)nc(-n3ncc4ccccc43)c21
InChIInChI=1S/C25H25N9O3/c1-2-37-21(36)15-33-16-27-23-22(33)24(34-19-6-4-3-5-17(19)13-28-34)30-25(29-23)32-11-9-31(10-12-32)20-8-7-18(35)14-26-20/h3-8,13-14,16,35H,2,9-12,15H2,1H3
InChIKeySFCASZXKRAXZCD-UHFFFAOYSA-N
XLogP2.16
TPSA127.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate with MolForge

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Related Compounds

5-(9-(1-(4-methylbenzyl)piperidin-4-yl)-6-morpholino-9H-purin-2-yl)pyridin-3-ol
CID 25071208
3-(10-Morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenol
CID 56834968
2-(4-(8-Morpholino-2-(quinolin-2-ylethynyl)imidazo[1,2-a]pyrazin-5-yl)-1H-pyrazol-1-yl)acetic acid
CID 86345899
5-[3,5-dimethyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrazol-1-yl]pyridin-3-ol
CID 168678886
5-[3-[1-[(4-Fluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]pyridin-3-ol
CID 44187044
5-[3-[1-[(3,4-Difluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]pyridin-3-ol
CID 44187048
5-[3-[1-[(2,4-Difluorophenyl)methyl]piperidin-4-yl]-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl]pyridin-3-ol
CID 44187232
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]methyl]quinolin-3-ol
CID 68075565
3-(3-{1-[(6-fluoropyridin-3-yl)methyl]azetidin-3-yl}-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenol
CID 68630546
3-[4-Amino-1-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 78320003
3-[4-Amino-1-[[4-[2-(dimethylamino)ethyl-(oxan-4-yl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 78321586
3-[4-amino-1-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 78324390

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate (CID 164764116) is ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate is CCOC(=O)Cn1cnc2nc(N3CCN(c4ccc(O)cn4)CC3)nc(-n3ncc4ccccc43)c21.
What is the InChIKey of ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate?
The InChIKey is SFCASZXKRAXZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O3/c1-2-37-21(36)15-33-16-27-23-22(33)24(34-19-6-4-3-5-17(19)13-28-34)30-25(29-23)32-11-9-31(10-12-32)20-8-7-18(35)14-26-20/h3-8,13-14,16,35H,2,9-12,15H2,1H3.
What are the key properties of ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate?
ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate has a molecular weight of 499.54 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate is sourced from PubChem (CID 164764116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).