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

C29H28N6O2 — CID 46226079

IUPAC3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)pyridin-2-amine
SMILESCc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2n[nH]c(C)c2c1
InChIInChI=1S/C29H28N6O2/c1-16-23-12-18(7-8-26(23)35-34-16)24-13-27(29(31)33-28(24)21-9-10-36-17(21)2)37-15-20(30)11-19-14-32-25-6-4-3-5-22(19)25/h3-10,12-14,20,32H,11,15,30H2,1-2H3,(H2,31,33)(H,34,35)/t20-/m0/s1
InChIKeyNNIFDNQGXRCFDV-FQEVSTJZSA-N
MW492.58 g/mol
LogP5.51
Rot. Bonds7

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

3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)pyridin-2-amine (PubChem CID 46226079) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 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-indazol-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-indazol-5-yl)pyridin-2-amine
PubChem CID46226079
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)pyridin-2-amine
SMILESCc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2n[nH]c(C)c2c1
InChIInChI=1S/C29H28N6O2/c1-16-23-12-18(7-8-26(23)35-34-16)24-13-27(29(31)33-28(24)21-9-10-36-17(21)2)37-15-20(30)11-19-14-32-25-6-4-3-5-22(19)25/h3-10,12-14,20,32H,11,15,30H2,1-2H3,(H2,31,33)(H,34,35)/t20-/m0/s1
InChIKeyNNIFDNQGXRCFDV-FQEVSTJZSA-N
XLogP5.51
TPSA131.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-indazol-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-indazol-5-yl)pyridin-2-amine (CID 46226079) is 3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-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-indazol-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-indazol-5-yl)pyridin-2-amine is Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2n[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-indazol-5-yl)pyridin-2-amine?
The InChIKey is NNIFDNQGXRCFDV-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-16-23-12-18(7-8-26(23)35-34-16)24-13-27(29(31)33-28(24)21-9-10-36-17(21)2)37-15-20(30)11-19-14-32-25-6-4-3-5-22(19)25/h3-10,12-14,20,32H,11,15,30H2,1-2H3,(H2,31,33)(H,34,35)/t20-/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-indazol-5-yl)pyridin-2-amine?
3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-indazol-5-yl)pyridin-2-amine has a molecular weight of 492.58 g/mol, XLogP of 5.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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-indazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 46226079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).