ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid

C50H48N16O6 — CID 164981880

IUPACethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
SMILESCCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H26N8O3.C24H22N8O3/c1-2-37-22(36)16-33-17-27-23-24(33)29-26(30-25(23)34-21-6-4-3-5-18(21)15-28-34)32-13-11-31(12-14-32)19-7-9-20(35)10-8-19;33-18-7-5-17(6-8-18)29-9-11-30(12-10-29)24-27-22-21(25-15-31(22)14-20(34)35)23(28-24)32-19-4-2-1-3-16(19)13-26-32/h3-10,15,17,35H,2,11-14,16H2,1H3;1-8,13,15,33H,9-12,14H2,(H,34,35)
InChIKeyFPNVUFLRNXVNJU-UHFFFAOYSA-N
MW969.04 g/mol
LogP5.04
Rot. Bonds11

About ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid

ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid (PubChem CID 164981880) has the molecular formula C50H48N16O6 and a molecular weight of 969.04 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
PubChem CID164981880
Molecular FormulaC50H48N16O6
Molecular Weight969.04 g/mol
Exact Mass968.39
IUPAC Nameethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
SMILESCCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H26N8O3.C24H22N8O3/c1-2-37-22(36)16-33-17-27-23-24(33)29-26(30-25(23)34-21-6-4-3-5-18(21)15-28-34)32-13-11-31(12-14-32)19-7-9-20(35)10-8-19;33-18-7-5-17(6-8-18)29-9-11-30(12-10-29)24-27-22-21(25-15-31(22)14-20(34)35)23(28-24)32-19-4-2-1-3-16(19)13-26-32/h3-10,15,17,35H,2,11-14,16H2,1H3;1-8,13,15,33H,9-12,14H2,(H,34,35)
InChIKeyFPNVUFLRNXVNJU-UHFFFAOYSA-N
XLogP5.04
TPSA239.86 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.04
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid with MolForge

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Related Compounds

2-[2-[4-(3-Fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
CID 155103676
(8S,11S,15R)-15-ethoxy-22-fluoro-10-[1-(4-fluoro-2-hydroxyphenyl)-6-[3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one
CID 172399405
(8S,11S,15R)-15-ethoxy-22-fluoro-10-[6-[3-(2-fluoroethyl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-1-(4-fluoro-2-hydroxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-13,18-dimethyl-7-oxa-5,10,13,17,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(24),2(26),3,5,18,20,22-heptaen-12-one
CID 172399562
3-[7-Morpholin-4-yl-3-[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]triazolo[4,5-d]pyrimidin-5-yl]phenol
CID 44187049
2-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-indazol-2-ylpurin-9-yl]propanoic acid
CID 155102684
6-[4-[6-Indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol
CID 155102763
2-[[2-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid
CID 155102812
4-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid
CID 155102818
4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol
CID 155102854
2-[6-[4-[(Dimethylamino)methyl]indazol-1-yl]-2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]purin-9-yl]acetic acid
CID 155102870
4-[4-(6-Indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol
CID 155102877
2-[6-(3-Ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
CID 155102887

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
The IUPAC name of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid (CID 164981880) is ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid.
What is the SMILES notation for ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
The canonical SMILES for ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid is CCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
The InChIKey is FPNVUFLRNXVNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3.C24H22N8O3/c1-2-37-22(36)16-33-17-27-23-24(33)29-26(30-25(23)34-21-6-4-3-5-18(21)15-28-34)32-13-11-31(12-14-32)19-7-9-20(35)10-8-19;33-18-7-5-17(6-8-18)29-9-11-30(12-10-29)24-27-22-21(25-15-31(22)14-20(34)35)23(28-24)32-19-4-2-1-3-16(19)13-26-32/h3-10,15,17,35H,2,11-14,16H2,1H3;1-8,13,15,33H,9-12,14H2,(H,34,35).
What are the key properties of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid?
ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid has a molecular weight of 969.04 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid is sourced from PubChem (CID 164981880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).