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

C27H25ClN8O2 — CID 46226136

About 3-[(2S)-2-amino-3-(2-chloro-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-(2-chloro-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 46226136) has the molecular formula C27H25ClN8O2 and a molecular weight of 529.00 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-(2-chloro-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 Name: 3-[(2S)-2-amino-3-(2-chloro-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: 46226136
• Molecular Formula: C27H25ClN8O2
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.18
• IUPAC Name: 3-[(2S)-2-amino-3-(2-chloro-1H-indol-3-yl)propoxy]-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)pyridin-2-amine
• SMILES: Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(Cl)[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2n1
• InChI: InChI=1S/C27H25ClN8O2/c1-13-23-27(36-35-13)31-11-21(32-23)19-10-22(26(30)34-24(19)16-7-8-37-14(16)2)38-12-15(29)9-18-17-5-3-4-6-20(17)33-25(18)28/h3-8,10-11,15,33H,9,12,29H2,1-2H3,(H2,30,34)(H,31,35,36)/t15-/m0/s1
• InChIKey: XMNABEGDUNNDFW-HNNXBMFYSA-N
• XLogP: 4.96
• TPSA: 157.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-(2-chloro-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-(2-chloro-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 46226136) is 3-[(2S)-2-amino-3-(2-chloro-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-(2-chloro-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-(2-chloro-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(Cl)[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2n1.

What is the InChIKey of 3-[(2S)-2-amino-3-(2-chloro-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 XMNABEGDUNNDFW-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H25ClN8O2/c1-13-23-27(36-35-13)31-11-21(32-23)19-10-22(26(30)34-24(19)16-7-8-37-14(16)2)38-12-15(29)9-18-17-5-3-4-6-20(17)33-25(18)28/h3-8,10-11,15,33H,9,12,29H2,1-2H3,(H2,30,34)(H,31,35,36)/t15-/m0/s1.

What are the key properties of 3-[(2S)-2-amino-3-(2-chloro-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-(2-chloro-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 529.00 g/mol, XLogP of 4.96, 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-(2-chloro-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 46226136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).