3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile

C28H25N9O2 — CID 46226137

About 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile

3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile (PubChem CID 46226137) has the molecular formula C28H25N9O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile
• PubChem CID: 46226137
• Molecular Formula: C28H25N9O2
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.21
• IUPAC Name: 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile
• SMILES: Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C#N)[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2n1
• InChI: InChI=1S/C28H25N9O2/c1-14-25-28(37-36-14)32-12-23(34-25)20-10-24(27(31)35-26(20)17-7-8-38-15(17)2)39-13-16(30)9-19-18-5-3-4-6-21(18)33-22(19)11-29/h3-8,10,12,16,33H,9,13,30H2,1-2H3,(H2,31,35)(H,32,36,37)/t16-/m0/s1
• InChIKey: AGYJPEBXFSGBHP-INIZCTEOSA-N
• XLogP: 4.18
• TPSA: 181.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile?

The IUPAC name of 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile (CID 46226137) is 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile.

What is the SMILES notation for 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile?

The canonical SMILES for 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile is Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C#N)[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2n1.

What is the InChIKey of 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile?

The InChIKey is AGYJPEBXFSGBHP-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25N9O2/c1-14-25-28(37-36-14)32-12-23(34-25)20-10-24(27(31)35-26(20)17-7-8-38-15(17)2)39-13-16(30)9-19-18-5-3-4-6-21(18)33-22(19)11-29/h3-8,10,12,16,33H,9,13,30H2,1-2H3,(H2,31,35)(H,32,36,37)/t16-/m0/s1.

What are the key properties of 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile?

3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile has a molecular weight of 519.57 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carbonitrile is sourced from PubChem (CID 46226137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).