[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

C20H26N8O3 — CID 155040538

IUPAC[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc4ncnn4c3)n[nH]2)C1
InChIInChI=1S/C20H26N8O3/c1-3-12(2)24-20(30)31-15-5-4-14(7-15)16-8-17(27-26-16)25-18(29)6-13-9-21-19-22-11-23-28(19)10-13/h8-12,14-15H,3-7H2,1-2H3,(H,24,30)(H2,25,26,27,29)/t12-,14-,15+/m0/s1
InChIKeyYIJXTRKTOXGGDJ-AEGPPILISA-N
MW426.48 g/mol
LogP2.19
Rot. Bonds7

About [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate

[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (PubChem CID 155040538) has the molecular formula C20H26N8O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
PubChem CID155040538
Molecular FormulaC20H26N8O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Name[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate
SMILESCC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc4ncnn4c3)n[nH]2)C1
InChIInChI=1S/C20H26N8O3/c1-3-12(2)24-20(30)31-15-5-4-14(7-15)16-8-17(27-26-16)25-18(29)6-13-9-21-19-22-11-23-28(19)10-13/h8-12,14-15H,3-7H2,1-2H3,(H,24,30)(H2,25,26,27,29)/t12-,14-,15+/m0/s1
InChIKeyYIJXTRKTOXGGDJ-AEGPPILISA-N
XLogP2.19
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate (CID 155040538) is [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is CC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc4ncnn4c3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
The InChIKey is YIJXTRKTOXGGDJ-AEGPPILISA-N. The full InChI is InChI=1S/C20H26N8O3/c1-3-12(2)24-20(30)31-15-5-4-14(7-15)16-8-17(27-26-16)25-18(29)6-13-9-21-19-22-11-23-28(19)10-13/h8-12,14-15H,3-7H2,1-2H3,(H,24,30)(H2,25,26,27,29)/t12-,14-,15+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate?
[(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate has a molecular weight of 426.48 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-butan-2-yl]carbamate is sourced from PubChem (CID 155040538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).