ethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate

C25H32N8O2 — CID 90795607

IUPACethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(N)n(-c3ccnc(N4CCC[C@H]4CN4CCCC4)c3)n2)cc1
InChIInChI=1S/C25H32N8O2/c1-2-35-23(34)18-7-9-19(10-8-18)28-25-29-24(26)33(30-25)20-11-12-27-22(16-20)32-15-5-6-21(32)17-31-13-3-4-14-31/h7-12,16,21H,2-6,13-15,17H2,1H3,(H3,26,28,29,30)/t21-/m0/s1
InChIKeyNQAAOQYHACSSGS-NRFANRHFSA-N
MW476.59 g/mol
LogP3.23
Rot. Bonds8

About ethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate

ethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate (PubChem CID 90795607) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is ethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate
PubChem CID90795607
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Nameethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(N)n(-c3ccnc(N4CCC[C@H]4CN4CCCC4)c3)n2)cc1
InChIInChI=1S/C25H32N8O2/c1-2-35-23(34)18-7-9-19(10-8-18)28-25-29-24(26)33(30-25)20-11-12-27-22(16-20)32-15-5-6-21(32)17-31-13-3-4-14-31/h7-12,16,21H,2-6,13-15,17H2,1H3,(H3,26,28,29,30)/t21-/m0/s1
InChIKeyNQAAOQYHACSSGS-NRFANRHFSA-N
XLogP3.23
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate (CID 90795607) is ethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(N)n(-c3ccnc(N4CCC[C@H]4CN4CCCC4)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate?
The InChIKey is NQAAOQYHACSSGS-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-2-35-23(34)18-7-9-19(10-8-18)28-25-29-24(26)33(30-25)20-11-12-27-22(16-20)32-15-5-6-21(32)17-31-13-3-4-14-31/h7-12,16,21H,2-6,13-15,17H2,1H3,(H3,26,28,29,30)/t21-/m0/s1.
What are the key properties of ethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate?
ethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate has a molecular weight of 476.59 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-amino-1-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-4-pyridinyl]-1,2,4-triazol-3-yl]amino]benzoate is sourced from PubChem (CID 90795607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).