2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid

C25H21N9O3 — CID 155103777

IUPAC2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESN#Cc1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c2ccccc12
InChIInChI=1S/C25H21N9O3/c26-13-19-18-3-1-2-4-20(18)34(30-19)24-22-23(33(15-27-22)14-21(36)37)28-25(29-24)32-11-9-31(10-12-32)16-5-7-17(35)8-6-16/h1-8,15,35H,9-12,14H2,(H,36,37)
InChIKeyBDEQXYLULICEGY-UHFFFAOYSA-N
MW495.50 g/mol
LogP2.15
Rot. Bonds5

About 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid

2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (PubChem CID 155103777) has the molecular formula C25H21N9O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
PubChem CID155103777
Molecular FormulaC25H21N9O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
SMILESN#Cc1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c2ccccc12
InChIInChI=1S/C25H21N9O3/c26-13-19-18-3-1-2-4-20(18)34(30-19)24-22-23(33(15-27-22)14-21(36)37)28-25(29-24)32-11-9-31(10-12-32)16-5-7-17(35)8-6-16/h1-8,15,35H,9-12,14H2,(H,36,37)
InChIKeyBDEQXYLULICEGY-UHFFFAOYSA-N
XLogP2.15
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid (CID 155103777) is 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is N#Cc1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c2ccccc12.
What is the InChIKey of 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
The InChIKey is BDEQXYLULICEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9O3/c26-13-19-18-3-1-2-4-20(18)34(30-19)24-22-23(33(15-27-22)14-21(36)37)28-25(29-24)32-11-9-31(10-12-32)16-5-7-17(35)8-6-16/h1-8,15,35H,9-12,14H2,(H,36,37).
What are the key properties of 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid?
2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid has a molecular weight of 495.50 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid is sourced from PubChem (CID 155103777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).