5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C20H22N8O2 — CID 170344036

IUPAC5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1nc(C)cc(O[C@@H]2CC[C@H](N)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C20H22N8O2/c1-11-5-16(30-14-4-3-12(22)6-14)19(20(25-11)29-2)15-7-17(28-27-15)26-18-10-23-13(8-21)9-24-18/h5,7,9-10,12,14H,3-4,6,22H2,1-2H3,(H2,24,26,27,28)/t12-,14+/m0/s1
InChIKeyBJSAQDGIPJPJDG-GXTWGEPZSA-N
MW406.45 g/mol
LogP2.45
Rot. Bonds6

About 5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 170344036) has the molecular formula C20H22N8O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID170344036
Molecular FormulaC20H22N8O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1nc(C)cc(O[C@@H]2CC[C@H](N)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C20H22N8O2/c1-11-5-16(30-14-4-3-12(22)6-14)19(20(25-11)29-2)15-7-17(28-27-15)26-18-10-23-13(8-21)9-24-18/h5,7,9-10,12,14H,3-4,6,22H2,1-2H3,(H2,24,26,27,28)/t12-,14+/m0/s1
InChIKeyBJSAQDGIPJPJDG-GXTWGEPZSA-N
XLogP2.45
TPSA147.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 170344036) is 5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1nc(C)cc(O[C@@H]2CC[C@H](N)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of 5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is BJSAQDGIPJPJDG-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H22N8O2/c1-11-5-16(30-14-4-3-12(22)6-14)19(20(25-11)29-2)15-7-17(28-27-15)26-18-10-23-13(8-21)9-24-18/h5,7,9-10,12,14H,3-4,6,22H2,1-2H3,(H2,24,26,27,28)/t12-,14+/m0/s1.
What are the key properties of 5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 406.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-[(1R,3S)-3-aminocyclopentyl]oxy-2-methoxy-6-methyl-3-pyridinyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 170344036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).