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

C27H26N8O2 — CID 25190977

IUPAC3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
SMILESCc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2n1
InChIInChI=1S/C27H26N8O2/c1-14-24-27(35-34-14)31-12-22(32-24)20-10-23(26(29)33-25(20)18-7-8-36-15(18)2)37-13-17(28)9-16-11-30-21-6-4-3-5-19(16)21/h3-8,10-12,17,30H,9,13,28H2,1-2H3,(H2,29,33)(H,31,34,35)/t17-/m0/s1
InChIKeyCMPFTOKTVXYPFY-KRWDZBQOSA-N
MW494.56 g/mol
LogP4.30
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]pyrazin-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]pyrazin-5-yl)pyridin-2-amine (PubChem CID 25190977) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 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]pyrazin-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]pyrazin-5-yl)pyridin-2-amine
PubChem CID25190977
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
SMILESCc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2n1
InChIInChI=1S/C27H26N8O2/c1-14-24-27(35-34-14)31-12-22(32-24)20-10-23(26(29)33-25(20)18-7-8-36-15(18)2)37-13-17(28)9-16-11-30-21-6-4-3-5-19(16)21/h3-8,10-12,17,30H,9,13,28H2,1-2H3,(H2,29,33)(H,31,34,35)/t17-/m0/s1
InChIKeyCMPFTOKTVXYPFY-KRWDZBQOSA-N
XLogP4.30
TPSA157.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.30
H-Bond Donors ≤ 54
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-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-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]pyrazin-5-yl)pyridin-2-amine (CID 25190977) is 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-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]pyrazin-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]pyrazin-5-yl)pyridin-2-amine is Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2n1.
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]pyrazin-5-yl)pyridin-2-amine?
The InChIKey is CMPFTOKTVXYPFY-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26N8O2/c1-14-24-27(35-34-14)31-12-22(32-24)20-10-23(26(29)33-25(20)18-7-8-36-15(18)2)37-13-17(28)9-16-11-30-21-6-4-3-5-19(16)21/h3-8,10-12,17,30H,9,13,28H2,1-2H3,(H2,29,33)(H,31,34,35)/t17-/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]pyrazin-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]pyrazin-5-yl)pyridin-2-amine has a molecular weight of 494.56 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 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-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine is sourced from PubChem (CID 25190977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).