3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile

C20H19N5O2 — CID 166189536

IUPAC3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile
SMILESCc1cc(C(=O)N2CCOC(c3cccc(C#N)c3)C2)c2c(C)[nH]nc2n1
InChIInChI=1S/C20H19N5O2/c1-12-8-16(18-13(2)23-24-19(18)22-12)20(26)25-6-7-27-17(11-25)15-5-3-4-14(9-15)10-21/h3-5,8-9,17H,6-7,11H2,1-2H3,(H,22,23,24)
InChIKeyHXULMQIAAYMSMZ-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.66
Rot. Bonds2

About 3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile

3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile (PubChem CID 166189536) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile
PubChem CID166189536
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile
SMILESCc1cc(C(=O)N2CCOC(c3cccc(C#N)c3)C2)c2c(C)[nH]nc2n1
InChIInChI=1S/C20H19N5O2/c1-12-8-16(18-13(2)23-24-19(18)22-12)20(26)25-6-7-27-17(11-25)15-5-3-4-14(9-15)10-21/h3-5,8-9,17H,6-7,11H2,1-2H3,(H,22,23,24)
InChIKeyHXULMQIAAYMSMZ-UHFFFAOYSA-N
XLogP2.66
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2-piperidin-1-yl-1,3-thiazole-4-carbonyl)morpholin-2-yl]benzonitrile
CID 155954220
(2R)-2-(3-cyanophenyl)-N-methyl-N-propan-2-ylmorpholine-4-carboxamide
CID 124884126
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(2S)-2-phenylmorpholin-4-yl]methanone
CID 35270139
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-(2-phenylmorpholin-4-yl)methanone
CID 52996803
3-[(2S)-4-[1-(2-methoxyethyl)pyrazole-3-carbonyl]morpholin-2-yl]benzonitrile
CID 124741580
(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-4-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone
CID 120737148
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-(2-pyridin-4-ylmorpholin-4-yl)methanone
CID 110102615
3-[(2R)-4-[3-(4-hydroxyphenyl)propanoyl]morpholin-2-yl]benzonitrile
CID 124883023
4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid
CID 122020926
3-[(2R)-4-(1-prop-2-enylcyclobutanecarbonyl)morpholin-2-yl]benzonitrile
CID 124887188
(4-amino-5-methyl-1H-pyrazol-3-yl)-(2-phenylmorpholin-4-yl)methanone
CID 62082120
3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile
CID 124741803

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile?
The IUPAC name of 3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile (CID 166189536) is 3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile is Cc1cc(C(=O)N2CCOC(c3cccc(C#N)c3)C2)c2c(C)[nH]nc2n1.
What is the InChIKey of 3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile?
The InChIKey is HXULMQIAAYMSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-12-8-16(18-13(2)23-24-19(18)22-12)20(26)25-6-7-27-17(11-25)15-5-3-4-14(9-15)10-21/h3-5,8-9,17H,6-7,11H2,1-2H3,(H,22,23,24).
What are the key properties of 3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile?
3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile has a molecular weight of 361.41 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,6-dimethyl-2H-pyrazolo[3,4-b]pyridine-4-carbonyl)morpholin-2-yl]benzonitrile is sourced from PubChem (CID 166189536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).