2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid

C92H81N33O13 — CID 164950577

About 2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid

2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid (PubChem CID 164950577) has the molecular formula C92H81N33O13 and a molecular weight of 1856.88 g/mol. Its IUPAC name is 2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid
• PubChem CID: 164950577
• Molecular Formula: C92H81N33O13
• Molecular Weight: 1856.88 g/mol
• Exact Mass: 1855.67
• IUPAC Name: 2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid
• SMILES: O=C(O)Cn1cnc2c(-n3nnc4cccnc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3nnc4ccncc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(N3Cc4ccccc4C3)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(N3Cc4ccccc4C3=O)nc(N3Cc4ccccc4C3=O)nc21
• InChI: InChI=1S/C25H25N7O3.C23H16N6O4.2C22H20N10O3/c33-20-7-5-19(6-8-20)29-9-11-30(12-10-29)25-27-23(31-13-17-3-1-2-4-18(17)14-31)22-24(28-25)32(16-26-22)15-21(34)35;30-17(31)11-27-12-24-18-19(27)25-23(29-10-14-6-2-4-8-16(14)22(29)33)26-20(18)28-9-13-5-1-3-7-15(13)21(28)32;33-15-3-1-14(2-4-15)29-7-9-30(10-8-29)22-25-20-19(24-13-31(20)12-18(34)35)21(26-22)32-17-11-23-6-5-16(17)27-28-32;33-15-5-3-14(4-6-15)29-8-10-30(11-9-29)22-25-20-18(24-13-31(20)12-17(34)35)21(26-22)32-19-16(27-28-32)2-1-7-23-19/h1-8,16,33H,9-15H2,(H,34,35);1-8,12H,9-11H2,(H,30,31);1-6,11,13,33H,7-10,12H2,(H,34,35);1-7,13,33H,8-12H2,(H,34,35)
• InChIKey: ALZFQQISUXYLAD-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 534.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 19
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1856.88
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid?

The IUPAC name of 2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid (CID 164950577) is 2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid.

What is the SMILES notation for 2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid?

The canonical SMILES for 2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(-n3nnc4cccnc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3nnc4ccncc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(N3Cc4ccccc4C3)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(N3Cc4ccccc4C3=O)nc(N3Cc4ccccc4C3=O)nc21.

What is the InChIKey of 2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid?

The InChIKey is ALZFQQISUXYLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3.C23H16N6O4.2C22H20N10O3/c33-20-7-5-19(6-8-20)29-9-11-30(12-10-29)25-27-23(31-13-17-3-1-2-4-18(17)14-31)22-24(28-25)32(16-26-22)15-21(34)35;30-17(31)11-27-12-24-18-19(27)25-23(29-10-14-6-2-4-8-16(14)22(29)33)26-20(18)28-9-13-5-1-3-7-15(13)21(28)32;33-15-3-1-14(2-4-15)29-7-9-30(10-8-29)22-25-20-19(24-13-31(20)12-18(34)35)21(26-22)32-17-11-23-6-5-16(17)27-28-32;33-15-5-3-14(4-6-15)29-8-10-30(11-9-29)22-25-20-18(24-13-31(20)12-17(34)35)21(26-22)32-19-16(27-28-32)2-1-7-23-19/h1-8,16,33H,9-15H2,(H,34,35);1-8,12H,9-11H2,(H,30,31);1-6,11,13,33H,7-10,12H2,(H,34,35);1-7,13,33H,8-12H2,(H,34,35).

What are the key properties of 2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid?

2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid has a molecular weight of 1856.88 g/mol, XLogP of 6.84, 19 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid is sourced from PubChem (CID 164950577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).