3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile

C24H21N11O — CID 118370661

IUPAC3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
SMILESCn1cc(-c2cnc(N3CCO[C@H](Cn4nnc5ncc(-c6cccc(C#N)c6)nc54)C3)nc2)cn1
InChIInChI=1S/C24H21N11O/c1-33-13-19(11-29-33)18-9-27-24(28-10-18)34-5-6-36-20(14-34)15-35-23-22(31-32-35)26-12-21(30-23)17-4-2-3-16(7-17)8-25/h2-4,7,9-13,20H,5-6,14-15H2,1H3/t20-/m0/s1
InChIKeyCKELXTGABGQWKP-FQEVSTJZSA-N
MW479.51 g/mol
LogP1.86
Rot. Bonds5

About 3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile

3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (PubChem CID 118370661) has the molecular formula C24H21N11O and a molecular weight of 479.51 g/mol. Its IUPAC name is 3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
PubChem CID118370661
Molecular FormulaC24H21N11O
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
SMILESCn1cc(-c2cnc(N3CCO[C@H](Cn4nnc5ncc(-c6cccc(C#N)c6)nc54)C3)nc2)cn1
InChIInChI=1S/C24H21N11O/c1-33-13-19(11-29-33)18-9-27-24(28-10-18)34-5-6-36-20(14-34)15-35-23-22(31-32-35)26-12-21(30-23)17-4-2-3-16(7-17)8-25/h2-4,7,9-13,20H,5-6,14-15H2,1H3/t20-/m0/s1
InChIKeyCKELXTGABGQWKP-FQEVSTJZSA-N
XLogP1.86
TPSA136.35 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile with MolForge

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Related Compounds

2-fluoro-5-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
CID 118370664
3-[3-[[(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
CID 118364802
(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholine;hydrochloride
CID 118364744
2-fluoro-5-[3-[[(2S)-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile
CID 91667500
4-[5-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
CID 118364813
(2S)-4-[5-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
CID 118370657
(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[4-(piperazin-1-ylmethyl)phenyl]pyrimidin-2-yl]morpholine
CID 166142081
(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]-4-[5-[3-(phenylmethoxymethyl)azetidin-1-yl]pyrimidin-2-yl]morpholine
CID 171637279
(4-methylpiperazin-1-yl)-[4-[2-[(3S)-3-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanone;hydrochloride
CID 118364766
3-[7-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166142082
3-[8-[2-[2-[2-[2-[2-[2-[3-[4-[[4-[2-[(2S)-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-1-yl]methyl]morpholin-4-yl]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 171637054
tert-butyl 4-[2-[3-[[5-(3-cyanophenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]phenyl]pyrimidin-5-yl]oxypiperidine-1-carboxylate
CID 46178840

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The IUPAC name of 3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile (CID 118370661) is 3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The canonical SMILES for 3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile is Cn1cc(-c2cnc(N3CCO[C@H](Cn4nnc5ncc(-c6cccc(C#N)c6)nc54)C3)nc2)cn1.
What is the InChIKey of 3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
The InChIKey is CKELXTGABGQWKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21N11O/c1-33-13-19(11-29-33)18-9-27-24(28-10-18)34-5-6-36-20(14-34)15-35-23-22(31-32-35)26-12-21(30-23)17-4-2-3-16(7-17)8-25/h2-4,7,9-13,20H,5-6,14-15H2,1H3/t20-/m0/s1.
What are the key properties of 3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile?
3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile has a molecular weight of 479.51 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzonitrile is sourced from PubChem (CID 118370661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).