2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid

C26H25N9O4 — CID 155102812

IUPAC2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H25N9O4/c36-19-7-5-18(6-8-19)32-9-11-33(12-10-32)26-30-24-23(28-16-34(24)15-21(37)27-14-22(38)39)25(31-26)35-20-4-2-1-3-17(20)13-29-35/h1-8,13,16,36H,9-12,14-15H2,(H,27,37)(H,38,39)
InChIKeyVMCYKDPEKQUWKD-UHFFFAOYSA-N
MW527.55 g/mol
LogP1.40
Rot. Bonds7

About 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid

2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid (PubChem CID 155102812) has the molecular formula C26H25N9O4 and a molecular weight of 527.55 g/mol. Its IUPAC name is 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid
PubChem CID155102812
Molecular FormulaC26H25N9O4
Molecular Weight527.55 g/mol
Exact Mass527.20
IUPAC Name2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H25N9O4/c36-19-7-5-18(6-8-19)32-9-11-33(12-10-32)26-30-24-23(28-16-34(24)15-21(37)27-14-22(38)39)25(31-26)35-20-4-2-1-3-17(20)13-29-35/h1-8,13,16,36H,9-12,14-15H2,(H,27,37)(H,38,39)
InChIKeyVMCYKDPEKQUWKD-UHFFFAOYSA-N
XLogP1.40
TPSA154.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid (CID 155102812) is 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid?
The InChIKey is VMCYKDPEKQUWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O4/c36-19-7-5-18(6-8-19)32-9-11-33(12-10-32)26-30-24-23(28-16-34(24)15-21(37)27-14-22(38)39)25(31-26)35-20-4-2-1-3-17(20)13-29-35/h1-8,13,16,36H,9-12,14-15H2,(H,27,37)(H,38,39).
What are the key properties of 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid?
2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid has a molecular weight of 527.55 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 155102812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).