ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate

C25H25N9O3 — CID 155103059

IUPACethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21
InChIInChI=1S/C25H25N9O3/c1-2-37-21(36)15-33-16-27-22-23(33)29-25(30-24(22)34-19-6-4-3-5-17(19)13-28-34)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
InChIKeyOYTFJJSAYGQRJU-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-9-yl]acetate

ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate (PubChem CID 155103059) 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-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
PubChem CID155103059
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-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21
InChIInChI=1S/C25H25N9O3/c1-2-37-21(36)15-33-16-27-22-23(33)29-25(30-24(22)34-19-6-4-3-5-17(19)13-28-34)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
InChIKeyOYTFJJSAYGQRJU-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate (CID 155103059) is ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate is CCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21.
What is the InChIKey of ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The InChIKey is OYTFJJSAYGQRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O3/c1-2-37-21(36)15-33-16-27-22-23(33)29-25(30-24(22)34-19-6-4-3-5-17(19)13-28-34)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-9-yl]acetate?
ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-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-9-yl]acetate is sourced from PubChem (CID 155103059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).