2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol

C99H94N40O10 — CID 164990310

IUPAC2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol
SMILESO=C(O)Cn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4c(CO)cccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(CCc5nn[nH]n5)c4n3)CC2)cc1.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(Cc5nn[nH]n5)c4n3)CC2)cc1
InChIInChI=1S/C25H24N12O.2C25H24N8O4.C24H22N12O/c38-19-7-5-18(6-8-19)34-11-13-35(14-12-34)25-28-23-22(26-16-36(23)10-9-21-30-32-33-31-21)24(29-25)37-20-4-2-1-3-17(20)15-27-37;34-14-16-2-1-3-20-19(16)12-27-33(20)24-22-23(32(15-26-22)13-21(36)37)28-25(29-24)31-10-8-30(9-11-31)17-4-6-18(35)7-5-17;34-14-19-18-3-1-2-4-20(18)33(29-19)24-22-23(32(15-26-22)13-21(36)37)27-25(28-24)31-11-9-30(10-12-31)16-5-7-17(35)8-6-16;37-18-7-5-17(6-8-18)33-9-11-34(12-10-33)24-27-22-21(25-15-35(22)14-20-29-31-32-30-20)23(28-24)36-19-4-2-1-3-16(19)13-26-36/h1-8,15-16,38H,9-14H2,(H,30,31,32,33);1-7,12,15,34-35H,8-11,13-14H2,(H,36,37);1-8,15,34-35H,9-14H2,(H,36,37);1-8,13,15,37H,9-12,14H2,(H,29,30,31,32)
InChIKeyGTJXKBKNCRMXHT-UHFFFAOYSA-N
MW2004.11 g/mol
LogP7.26
Rot. Bonds23

About 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol

2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol (PubChem CID 164990310) has the molecular formula C99H94N40O10 and a molecular weight of 2004.11 g/mol. Its IUPAC name is 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol
PubChem CID164990310
Molecular FormulaC99H94N40O10
Molecular Weight2004.11 g/mol
Exact Mass2002.81
IUPAC Name2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol
SMILESO=C(O)Cn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4c(CO)cccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(CCc5nn[nH]n5)c4n3)CC2)cc1.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(Cc5nn[nH]n5)c4n3)CC2)cc1
InChIInChI=1S/C25H24N12O.2C25H24N8O4.C24H22N12O/c38-19-7-5-18(6-8-19)34-11-13-35(14-12-34)25-28-23-22(26-16-36(23)10-9-21-30-32-33-31-21)24(29-25)37-20-4-2-1-3-17(20)15-27-37;34-14-16-2-1-3-20-19(16)12-27-33(20)24-22-23(32(15-26-22)13-21(36)37)28-25(29-24)31-10-8-30(9-11-31)17-4-6-18(35)7-5-17;34-14-19-18-3-1-2-4-20(18)33(29-19)24-22-23(32(15-26-22)13-21(36)37)27-25(28-24)31-11-9-30(10-12-31)16-5-7-17(35)8-6-16;37-18-7-5-17(6-8-18)33-9-11-34(12-10-33)24-27-22-21(25-15-35(22)14-20-29-31-32-30-20)23(28-24)36-19-4-2-1-3-16(19)13-26-36/h1-8,15-16,38H,9-14H2,(H,30,31,32,33);1-7,12,15,34-35H,8-11,13-14H2,(H,36,37);1-8,15,34-35H,9-14H2,(H,36,37);1-8,13,15,37H,9-12,14H2,(H,29,30,31,32)
InChIKeyGTJXKBKNCRMXHT-UHFFFAOYSA-N
XLogP7.26
TPSA576.50 Ų
H-Bond Donors10
H-Bond Acceptors46
Rotatable Bonds23
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002004.11
LogP ≤ 57.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1046

Analyze 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol with MolForge

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Related Compounds

2-[6-[4-[(Dimethylamino)methyl]indazol-1-yl]-2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]purin-9-yl]acetic acid
CID 155102870
2-[6-[6-(Hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
CID 155102912
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid
CID 155102920
Tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
CID 155102928
2-[6-[4-(Hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
CID 155102961
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(1H-indazol-4-yl)purin-9-yl]acetic acid
CID 155102963
2-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid
CID 155102970
2-[6-[4-[(Dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
CID 155103035
2-[6-[3-(Hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
CID 155103048
3-[6-[[4-[[4-[4-[3-Amino-6-[3-[[4-[1-[1-[4-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-5-yl]cyclohexyl]piperidin-4-yl]pyrazol-4-yl]-6-(2-hydroxyphenyl)pyridazin-3-yl]amino]-2-hydroxyphenyl]pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]methyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
CID 155408879
3-[1-(2-hydroxyethyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenol;3-[1-(2-methoxyethyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenol;3-(1-methyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenol;3-(6-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenol;3-[6-morpholin-4-yl-1-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-yl]phenol
CID 157892880
4-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyridin-2-one;2-[4-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]pyrazol-1-yl]ethanol;4-[4-amino-1-[(2-phenylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyridin-2-one;3-[4-amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 158368289

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol (CID 164990310) is 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol is O=C(O)Cn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4c(CO)cccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(CCc5nn[nH]n5)c4n3)CC2)cc1.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(Cc5nn[nH]n5)c4n3)CC2)cc1.
What is the InChIKey of 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol?
The InChIKey is GTJXKBKNCRMXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N12O.2C25H24N8O4.C24H22N12O/c38-19-7-5-18(6-8-19)34-11-13-35(14-12-34)25-28-23-22(26-16-36(23)10-9-21-30-32-33-31-21)24(29-25)37-20-4-2-1-3-17(20)15-27-37;34-14-16-2-1-3-20-19(16)12-27-33(20)24-22-23(32(15-26-22)13-21(36)37)28-25(29-24)31-10-8-30(9-11-31)17-4-6-18(35)7-5-17;34-14-19-18-3-1-2-4-20(18)33(29-19)24-22-23(32(15-26-22)13-21(36)37)27-25(28-24)31-11-9-30(10-12-31)16-5-7-17(35)8-6-16;37-18-7-5-17(6-8-18)33-9-11-34(12-10-33)24-27-22-21(25-15-35(22)14-20-29-31-32-30-20)23(28-24)36-19-4-2-1-3-16(19)13-26-36/h1-8,15-16,38H,9-14H2,(H,30,31,32,33);1-7,12,15,34-35H,8-11,13-14H2,(H,36,37);1-8,15,34-35H,9-14H2,(H,36,37);1-8,13,15,37H,9-12,14H2,(H,29,30,31,32).
What are the key properties of 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol?
2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol has a molecular weight of 2004.11 g/mol, XLogP of 7.26, 23 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[6-[4-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;4-[4-[6-indazol-1-yl-9-[2-(2H-tetrazol-5-yl)ethyl]purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-indazol-1-yl-9-(2H-tetrazol-5-ylmethyl)purin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 164990310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).