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

C29H25N9O3 — CID 155102970

IUPAC2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3nc(-c4cccnc4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C29H25N9O3/c39-21-9-7-20(8-10-21)35-12-14-36(15-13-35)29-32-27-26(31-18-37(27)17-24(40)41)28(33-29)38-23-6-2-1-5-22(23)25(34-38)19-4-3-11-30-16-19/h1-11,16,18,39H,12-15,17H2,(H,40,41)
InChIKeyUSGDNADSHVOBGJ-UHFFFAOYSA-N
MW547.58 g/mol
LogP3.34
Rot. Bonds6

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

2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid (PubChem CID 155102970) has the molecular formula C29H25N9O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid
PubChem CID155102970
Molecular FormulaC29H25N9O3
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Name2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(-n3nc(-c4cccnc4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C29H25N9O3/c39-21-9-7-20(8-10-21)35-12-14-36(15-13-35)29-32-27-26(31-18-37(27)17-24(40)41)28(33-29)38-23-6-2-1-5-22(23)25(34-38)19-4-3-11-30-16-19/h1-11,16,18,39H,12-15,17H2,(H,40,41)
InChIKeyUSGDNADSHVOBGJ-UHFFFAOYSA-N
XLogP3.34
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid (CID 155102970) is 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(-n3nc(-c4cccnc4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid?
The InChIKey is USGDNADSHVOBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N9O3/c39-21-9-7-20(8-10-21)35-12-14-36(15-13-35)29-32-27-26(31-18-37(27)17-24(40)41)28(33-29)38-23-6-2-1-5-22(23)25(34-38)19-4-3-11-30-16-19/h1-11,16,18,39H,12-15,17H2,(H,40,41).
What are the key properties of 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid?
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid has a molecular weight of 547.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid is sourced from PubChem (CID 155102970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).