2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid

C27H29N9O3 — CID 155103035

IUPAC2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESCN(C)Cc1cccc2c1cnn2-c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C27H29N9O3/c1-32(2)15-18-4-3-5-22-21(18)14-29-36(22)26-24-25(35(17-28-24)16-23(38)39)30-27(31-26)34-12-10-33(11-13-34)19-6-8-20(37)9-7-19/h3-9,14,17,37H,10-13,15-16H2,1-2H3,(H,38,39)
InChIKeyUHIFIMFCTWGIRN-UHFFFAOYSA-N
MW527.59 g/mol
LogP2.34
Rot. Bonds7

About 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid

2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (PubChem CID 155103035) has the molecular formula C27H29N9O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
PubChem CID155103035
Molecular FormulaC27H29N9O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESCN(C)Cc1cccc2c1cnn2-c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CC(=O)O
InChIInChI=1S/C27H29N9O3/c1-32(2)15-18-4-3-5-22-21(18)14-29-36(22)26-24-25(35(17-28-24)16-23(38)39)30-27(31-26)34-12-10-33(11-13-34)19-6-8-20(37)9-7-19/h3-9,14,17,37H,10-13,15-16H2,1-2H3,(H,38,39)
InChIKeyUHIFIMFCTWGIRN-UHFFFAOYSA-N
XLogP2.34
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[6-(1-Methylindazol-4-yl)imidazo[1,2-a]pyrazin-3-yl]phenol
CID 162650816
4-[6-(1-Methylindazol-7-yl)imidazo[1,2-a]pyrazin-3-yl]phenol
CID 162659597
3-[4-Amino-1-[[2-(2-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58514993
3-[4-Amino-1-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515133
6-[[8-Fluoro-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]methyl]quinolin-3-ol
CID 68075565
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-[[5-methyl-4-(4-propan-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 78324089
3-[4-Amino-1-[[4-(3-fluoro-5-hydroxyphenyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 78324388
3-[4-Amino-1-[[4-[2-(dimethylamino)ethyl-methylamino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345031
4-[2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-2-one
CID 90345336
3-[4-Amino-1-[[4-[2-(dimethylamino)ethyl-methylarsanyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345399
Methyl 2-[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-[(2-hydroxyphenyl)methyl]amino]acetate
CID 123788366

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (CID 155103035) is 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is CN(C)Cc1cccc2c1cnn2-c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CC(=O)O.
What is the InChIKey of 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The InChIKey is UHIFIMFCTWGIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O3/c1-32(2)15-18-4-3-5-22-21(18)14-29-36(22)26-24-25(35(17-28-24)16-23(38)39)30-27(31-26)34-12-10-33(11-13-34)19-6-8-20(37)9-7-19/h3-9,14,17,37H,10-13,15-16H2,1-2H3,(H,38,39).
What are the key properties of 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid has a molecular weight of 527.59 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is sourced from PubChem (CID 155103035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).