3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine

C28H27N7O2 — CID 46226080

IUPAC3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine
SMILESCc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2c1
InChIInChI=1S/C28H27N7O2/c1-15-22-10-18(13-32-28(22)35-34-15)23-11-25(27(30)33-26(23)20-7-8-36-16(20)2)37-14-19(29)9-17-12-31-24-6-4-3-5-21(17)24/h3-8,10-13,19,31H,9,14,29H2,1-2H3,(H2,30,33)(H,32,34,35)/t19-/m0/s1
InChIKeyNANAONFNJKBZQE-IBGZPJMESA-N
MW493.57 g/mol
LogP4.91
Rot. Bonds7

About 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine

3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine (PubChem CID 46226080) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine
PubChem CID46226080
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine
SMILESCc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2c1
InChIInChI=1S/C28H27N7O2/c1-15-22-10-18(13-32-28(22)35-34-15)23-11-25(27(30)33-26(23)20-7-8-36-16(20)2)37-14-19(29)9-17-12-31-24-6-4-3-5-21(17)24/h3-8,10-13,19,31H,9,14,29H2,1-2H3,(H2,30,33)(H,32,34,35)/t19-/m0/s1
InChIKeyNANAONFNJKBZQE-IBGZPJMESA-N
XLogP4.91
TPSA144.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine?
The IUPAC name of 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine (CID 46226080) is 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine.
What is the SMILES notation for 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine?
The canonical SMILES for 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine is Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2c1.
What is the InChIKey of 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine?
The InChIKey is NANAONFNJKBZQE-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27N7O2/c1-15-22-10-18(13-32-28(22)35-34-15)23-11-25(27(30)33-26(23)20-7-8-36-16(20)2)37-14-19(29)9-17-12-31-24-6-4-3-5-21(17)24/h3-8,10-13,19,31H,9,14,29H2,1-2H3,(H2,30,33)(H,32,34,35)/t19-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine?
3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine has a molecular weight of 493.57 g/mol, XLogP of 4.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-2-amine is sourced from PubChem (CID 46226080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).