3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile

C27H22N8O2 — CID 46226095

IUPAC3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile
SMILESCc1[nH]nc2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c(C#N)nc3-c3ccoc3)nc12
InChIInChI=1S/C27H22N8O2/c1-15-25-27(35-34-15)31-12-23(33-25)20-9-24(22(10-28)32-26(20)16-6-7-36-13-16)37-14-18(29)8-17-11-30-21-5-3-2-4-19(17)21/h2-7,9,11-13,18,30H,8,14,29H2,1H3,(H,31,34,35)/t18-/m0/s1
InChIKeyLAJHRQQVGFRLQL-SFHVURJKSA-N
MW490.53 g/mol
LogP4.29
Rot. Bonds7

About 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile

3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile (PubChem CID 46226095) has the molecular formula C27H22N8O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile
PubChem CID46226095
Molecular FormulaC27H22N8O2
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile
SMILESCc1[nH]nc2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c(C#N)nc3-c3ccoc3)nc12
InChIInChI=1S/C27H22N8O2/c1-15-25-27(35-34-15)31-12-23(33-25)20-9-24(22(10-28)32-26(20)16-6-7-36-13-16)37-14-18(29)8-17-11-30-21-5-3-2-4-19(17)21/h2-7,9,11-13,18,30H,8,14,29H2,1H3,(H,31,34,35)/t18-/m0/s1
InChIKeyLAJHRQQVGFRLQL-SFHVURJKSA-N
XLogP4.29
TPSA155.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile (CID 46226095) is 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile is Cc1[nH]nc2ncc(-c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c(C#N)nc3-c3ccoc3)nc12.
What is the InChIKey of 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile?
The InChIKey is LAJHRQQVGFRLQL-SFHVURJKSA-N. The full InChI is InChI=1S/C27H22N8O2/c1-15-25-27(35-34-15)31-12-23(33-25)20-9-24(22(10-28)32-26(20)16-6-7-36-13-16)37-14-18(29)8-17-11-30-21-5-3-2-4-19(17)21/h2-7,9,11-13,18,30H,8,14,29H2,1H3,(H,31,34,35)/t18-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile?
3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile has a molecular weight of 490.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(furan-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 46226095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).