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

C27H25N7O2 — CID 46226096

IUPAC(2S)-1-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESCc1nc(-c2ccoc2)c(-c2cnc3n[nH]c(C)c3n2)cc1OC[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H25N7O2/c1-15-24(36-14-19(28)9-18-11-29-22-6-4-3-5-20(18)22)10-21(26(31-15)17-7-8-35-13-17)23-12-30-27-25(32-23)16(2)33-34-27/h3-8,10-13,19,29H,9,14,28H2,1-2H3,(H,30,33,34)/t19-/m0/s1
InChIKeyXKNDLPMAXNMALL-IBGZPJMESA-N
MW479.54 g/mol
LogP4.72
Rot. Bonds7

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

(2S)-1-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (PubChem CID 46226096) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is (2S)-1-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
PubChem CID46226096
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name(2S)-1-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
SMILESCc1nc(-c2ccoc2)c(-c2cnc3n[nH]c(C)c3n2)cc1OC[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H25N7O2/c1-15-24(36-14-19(28)9-18-11-29-22-6-4-3-5-20(18)22)10-21(26(31-15)17-7-8-35-13-17)23-12-30-27-25(32-23)16(2)33-34-27/h3-8,10-13,19,29H,9,14,28H2,1-2H3,(H,30,33,34)/t19-/m0/s1
InChIKeyXKNDLPMAXNMALL-IBGZPJMESA-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-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The IUPAC name of (2S)-1-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine (CID 46226096) is (2S)-1-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine.
What is the SMILES notation for (2S)-1-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The canonical SMILES for (2S)-1-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is Cc1nc(-c2ccoc2)c(-c2cnc3n[nH]c(C)c3n2)cc1OC[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-1-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
The InChIKey is XKNDLPMAXNMALL-IBGZPJMESA-N. The full InChI is InChI=1S/C27H25N7O2/c1-15-24(36-14-19(28)9-18-11-29-22-6-4-3-5-20(18)22)10-21(26(31-15)17-7-8-35-13-17)23-12-30-27-25(32-23)16(2)33-34-27/h3-8,10-13,19,29H,9,14,28H2,1-2H3,(H,30,33,34)/t19-/m0/s1.
What are the key properties of (2S)-1-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine?
(2S)-1-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)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-[[6-(furan-3-yl)-2-methyl-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine is sourced from PubChem (CID 46226096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).