3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate

C100H106N34O10 — CID 164982783

IUPAC3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate
SMILESCCC(CO)N(C)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccnc1.COC(=O)CNc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.O=C(O)C(CC1CC1)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(C5CCOC5)c4n3)CC2)nc1
InChIInChI=1S/C27H27N9O3.C25H25N9O2.C25H30N8O2.C23H24N8O3/c37-19-7-8-22(28-15-19)33-9-11-34(12-10-33)27-31-24-23(29-16-35(24)21(26(38)39)13-17-5-6-17)25(32-27)36-20-4-2-1-3-18(20)14-30-36;35-19-5-6-21(26-14-19)31-8-10-32(11-9-31)25-29-23-22(27-16-33(23)18-7-12-36-15-18)24(30-25)34-20-4-2-1-3-17(20)13-28-34;1-3-18(16-34)30(2)23-22-24(33(17-27-22)20-5-4-10-26-15-20)29-25(28-23)32-13-11-31(12-14-32)19-6-8-21(35)9-7-19;1-34-19(33)14-25-21-20-22(31(15-26-20)17-6-8-24-9-7-17)28-23(27-21)30-12-10-29(11-13-30)16-2-4-18(32)5-3-16/h1-4,7-8,14-17,21,37H,5-6,9-13H2,(H,38,39);1-6,13-14,16,18,35H,7-12,15H2;4-10,15,17-18,34-35H,3,11-14,16H2,1-2H3;2-9,15,32H,10-14H2,1H3,(H,25,27,28)
InChIKeyFSOXHGDRERXBNA-UHFFFAOYSA-N
MW1944.18 g/mol
LogP9.85
Rot. Bonds24

About 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate

3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate (PubChem CID 164982783) has the molecular formula C100H106N34O10 and a molecular weight of 1944.18 g/mol. Its IUPAC name is 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate.

Molecular Properties

Compound Name3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate
PubChem CID164982783
Molecular FormulaC100H106N34O10
Molecular Weight1944.18 g/mol
Exact Mass1942.88
IUPAC Name3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate
SMILESCCC(CO)N(C)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccnc1.COC(=O)CNc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.O=C(O)C(CC1CC1)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(C5CCOC5)c4n3)CC2)nc1
InChIInChI=1S/C27H27N9O3.C25H25N9O2.C25H30N8O2.C23H24N8O3/c37-19-7-8-22(28-15-19)33-9-11-34(12-10-33)27-31-24-23(29-16-35(24)21(26(38)39)13-17-5-6-17)25(32-27)36-20-4-2-1-3-18(20)14-30-36;35-19-5-6-21(26-14-19)31-8-10-32(11-9-31)25-29-23-22(27-16-33(23)18-7-12-36-15-18)24(30-25)34-20-4-2-1-3-17(20)13-28-34;1-3-18(16-34)30(2)23-22-24(33(17-27-22)20-5-4-10-26-15-20)29-25(28-23)32-13-11-31(12-14-32)19-6-8-21(35)9-7-19;1-34-19(33)14-25-21-20-22(31(15-26-20)17-6-8-24-9-7-17)28-23(27-21)30-12-10-29(11-13-30)16-2-4-18(32)5-3-16/h1-4,7-8,14-17,21,37H,5-6,9-13H2,(H,38,39);1-6,13-14,16,18,35H,7-12,15H2;4-10,15,17-18,34-35H,3,11-14,16H2,1-2H3;2-9,15,32H,10-14H2,1H3,(H,25,27,28)
InChIKeyFSOXHGDRERXBNA-UHFFFAOYSA-N
XLogP9.85
TPSA476.77 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds24
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001944.18
LogP ≤ 59.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Analyze 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

3-Cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
CID 155102911
Ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
CID 155103059
Ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate
CID 155103991
2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]imidazo[1,5-a]pyridin-5-yl]methyl N-(3-hydroxypropyl)carbamate;[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl (2R)-2-carbamoylpyrrolidine-1-carboxylate;[3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;[3-[(1S,2R)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxypropyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl morpholine-4-carboxylate
CID 157068046
4-[9-but-3-enyl-6-(1H-indol-6-yl)purin-2-yl]morpholine;3-(9-but-3-enyl-2-morpholin-4-ylpurin-6-yl)phenol;4-[9-(cyclopropylmethyl)-6-(1H-indol-6-yl)purin-2-yl]morpholine;ethyl 3-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]propanoate;ethyl 3-[6-(1H-indol-6-yl)-2-morpholin-4-ylpurin-9-yl]propanoate
CID 157433503
[4-[4-amino-3-(7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(2-methoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
CID 161432034
Ethyl 2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]acetate
CID 164764116
ethyl 2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
CID 164764129
1-[9-(Carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
CID 164952731
4-[4-[4-Amino-7-(2-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol;4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol
CID 164953628
2-[4-(5-Amino-2-pyridinyl)piperazin-1-yl]-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine;2-[4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenyl]ethanol;4-[4-[7-(2-hydroxyethyl)-4-[3-(hydroxymethyl)indazol-1-yl]pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol;2-(4-phenyl-1,4-diazepan-1-yl)-9-pyridin-4-ylpurin-6-amine;1-[1-[2-(4-phenylpiperazin-1-yl)-9-pyridin-4-ylpurin-6-yl]pyrrolidin-3-yl]ethenol
CID 164956085
2-[2-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid
CID 164956496

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate?
The IUPAC name of 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate (CID 164982783) is 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate.
What is the SMILES notation for 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate?
The canonical SMILES for 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate is CCC(CO)N(C)c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccnc1.COC(=O)CNc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.O=C(O)C(CC1CC1)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(C5CCOC5)c4n3)CC2)nc1.
What is the InChIKey of 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate?
The InChIKey is FSOXHGDRERXBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O3.C25H25N9O2.C25H30N8O2.C23H24N8O3/c37-19-7-8-22(28-15-19)33-9-11-34(12-10-33)27-31-24-23(29-16-35(24)21(26(38)39)13-17-5-6-17)25(32-27)36-20-4-2-1-3-18(20)14-30-36;35-19-5-6-21(26-14-19)31-8-10-32(11-9-31)25-29-23-22(27-16-33(23)18-7-12-36-15-18)24(30-25)34-20-4-2-1-3-17(20)13-28-34;1-3-18(16-34)30(2)23-22-24(33(17-27-22)20-5-4-10-26-15-20)29-25(28-23)32-13-11-31(12-14-32)19-6-8-21(35)9-7-19;1-34-19(33)14-25-21-20-22(31(15-26-20)17-6-8-24-9-7-17)28-23(27-21)30-12-10-29(11-13-30)16-2-4-18(32)5-3-16/h1-4,7-8,14-17,21,37H,5-6,9-13H2,(H,38,39);1-6,13-14,16,18,35H,7-12,15H2;4-10,15,17-18,34-35H,3,11-14,16H2,1-2H3;2-9,15,32H,10-14H2,1H3,(H,25,27,28).
What are the key properties of 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate?
3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate has a molecular weight of 1944.18 g/mol, XLogP of 9.85, 24 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate is sourced from PubChem (CID 164982783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).