3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide

C28H27N9O3 — CID 46226156

IUPAC3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide
SMILESCc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C(N)=O)[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2n1
InChIInChI=1S/C28H27N9O3/c1-13-23-28(37-36-13)32-11-21(34-23)19-10-22(26(30)35-24(19)16-7-8-39-14(16)2)40-12-15(29)9-18-17-5-3-4-6-20(17)33-25(18)27(31)38/h3-8,10-11,15,33H,9,12,29H2,1-2H3,(H2,30,35)(H2,31,38)(H,32,36,37)/t15-/m0/s1
InChIKeyLJVDXVHUFXOWBO-HNNXBMFYSA-N
MW537.58 g/mol
LogP3.40
Rot. Bonds8

About 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide

3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide (PubChem CID 46226156) has the molecular formula C28H27N9O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide
PubChem CID46226156
Molecular FormulaC28H27N9O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide
SMILESCc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C(N)=O)[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2n1
InChIInChI=1S/C28H27N9O3/c1-13-23-28(37-36-13)32-11-21(34-23)19-10-22(26(30)35-24(19)16-7-8-39-14(16)2)40-12-15(29)9-18-17-5-3-4-6-20(17)33-25(18)27(31)38/h3-8,10-11,15,33H,9,12,29H2,1-2H3,(H2,30,35)(H2,31,38)(H,32,36,37)/t15-/m0/s1
InChIKeyLJVDXVHUFXOWBO-HNNXBMFYSA-N
XLogP3.40
TPSA200.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide?
The IUPAC name of 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide (CID 46226156) is 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide is Cc1occc1-c1nc(N)c(OC[C@@H](N)Cc2c(C(N)=O)[nH]c3ccccc23)cc1-c1cnc2n[nH]c(C)c2n1.
What is the InChIKey of 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide?
The InChIKey is LJVDXVHUFXOWBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H27N9O3/c1-13-23-28(37-36-13)32-11-21(34-23)19-10-22(26(30)35-24(19)16-7-8-39-14(16)2)40-12-15(29)9-18-17-5-3-4-6-20(17)33-25(18)27(31)38/h3-8,10-11,15,33H,9,12,29H2,1-2H3,(H2,30,35)(H2,31,38)(H,32,36,37)/t15-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide?
3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide has a molecular weight of 537.58 g/mol, XLogP of 3.40, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-[[2-amino-6-(2-methylfuran-3-yl)-5-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-5-yl)-3-pyridinyl]oxy]propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 46226156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).