2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid

C28H29N8O4+ — CID 20817236

About 2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid

2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid (PubChem CID 20817236) has the molecular formula C28H29N8O4+ and a molecular weight of 541.59 g/mol. Its IUPAC name is 2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid
• PubChem CID: 20817236
• Molecular Formula: C28H29N8O4+
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid
• SMILES: COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1CC(=O)O
• InChI: InChI=1S/C28H28N8O4/c1-40-22-13-17(25-24-26(29)31-15-32-27(24)36(34-25)18-8-10-30-11-9-18)6-7-19(22)33-28(39)21-12-16-4-2-3-5-20(16)35(21)14-23(37)38/h2-7,12-13,15,18,30H,8-11,14H2,1H3,(H,33,39)(H,37,38)(H2,29,31,32)/p+1
• InChIKey: NDOQQVDKKITFJA-UHFFFAOYSA-O
• XLogP: 2.27
• TPSA: 166.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid (CID 20817236) is 2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid is COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1CC(=O)O.

What is the InChIKey of 2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid?

The InChIKey is NDOQQVDKKITFJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N8O4/c1-40-22-13-17(25-24-26(29)31-15-32-27(24)36(34-25)18-8-10-30-11-9-18)6-7-19(22)33-28(39)21-12-16-4-2-3-5-20(16)35(21)14-23(37)38/h2-7,12-13,15,18,30H,8-11,14H2,1H3,(H,33,39)(H,37,38)(H2,29,31,32)/p+1.

What are the key properties of 2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid?

2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid has a molecular weight of 541.59 g/mol, XLogP of 2.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]carbamoyl]indol-1-yl]acetic acid is sourced from PubChem (CID 20817236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).