(2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine

C27H25N7O2 — CID 46226417

IUPAC(2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2n1
InChIInChI=1S/C27H25N7O2/c1-15-25-27(34-33-15)31-13-24(32-25)22-10-19(12-30-26(22)20-7-8-35-16(20)2)36-14-18(28)9-17-11-29-23-6-4-3-5-21(17)23/h3-8,10-13,18,29H,9,14,28H2,1-2H3,(H,31,33,34)/t18-/m0/s1
InChIKeyWVXVZSIOYIMDMF-SFHVURJKSA-N
MW479.54 g/mol
LogP4.72
Rot. Bonds7

About (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine

(2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine (PubChem CID 46226417) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine
PubChem CID46226417
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name(2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine
SMILESCc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2n1
InChIInChI=1S/C27H25N7O2/c1-15-25-27(34-33-15)31-13-24(32-25)22-10-19(12-30-26(22)20-7-8-35-16(20)2)36-14-18(28)9-17-11-29-23-6-4-3-5-21(17)23/h3-8,10-13,18,29H,9,14,28H2,1-2H3,(H,31,33,34)/t18-/m0/s1
InChIKeyWVXVZSIOYIMDMF-SFHVURJKSA-N
XLogP4.72
TPSA131.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine (CID 46226417) is (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine is Cc1occc1-c1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2n1.
What is the InChIKey of (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is WVXVZSIOYIMDMF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-15-25-27(34-33-15)31-13-24(32-25)22-10-19(12-30-26(22)20-7-8-35-16(20)2)36-14-18(28)9-17-11-29-23-6-4-3-5-21(17)23/h3-8,10-13,18,29H,9,14,28H2,1-2H3,(H,31,33,34)/t18-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 479.54 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-3-yl)-3-[[6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 46226417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).