5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C20H20ClN7O2S — CID 159898278

IUPAC5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(Cl)cc(OC[C@H]2CNCCS2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C20H20ClN7O2S/c1-29-16-4-12(21)5-17(30-11-14-9-23-2-3-31-14)20(16)15-6-18(28-27-15)26-19-10-24-13(7-22)8-25-19/h4-6,8,10,14,23H,2-3,9,11H2,1H3,(H2,25,26,27,28)/t14-/m1/s1
InChIKeyNVPZTZMARYWGHU-CQSZACIVSA-N
MW457.95 g/mol
LogP3.23
Rot. Bonds7

About 5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 159898278) has the molecular formula C20H20ClN7O2S and a molecular weight of 457.95 g/mol. Its IUPAC name is 5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID159898278
Molecular FormulaC20H20ClN7O2S
Molecular Weight457.95 g/mol
Exact Mass457.11
IUPAC Name5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(Cl)cc(OC[C@H]2CNCCS2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C20H20ClN7O2S/c1-29-16-4-12(21)5-17(30-11-14-9-23-2-3-31-14)20(16)15-6-18(28-27-15)26-19-10-24-13(7-22)8-25-19/h4-6,8,10,14,23H,2-3,9,11H2,1H3,(H2,25,26,27,28)/t14-/m1/s1
InChIKeyNVPZTZMARYWGHU-CQSZACIVSA-N
XLogP3.23
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 159898278) is 5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(Cl)cc(OC[C@H]2CNCCS2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of 5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is NVPZTZMARYWGHU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20ClN7O2S/c1-29-16-4-12(21)5-17(30-11-14-9-23-2-3-31-14)20(16)15-6-18(28-27-15)26-19-10-24-13(7-22)8-25-19/h4-6,8,10,14,23H,2-3,9,11H2,1H3,(H2,25,26,27,28)/t14-/m1/s1.
What are the key properties of 5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 457.95 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-chloro-2-methoxy-6-[[(2R)-thiomorpholin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 159898278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).