2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile

C27H28N8O2 — CID 118726569

IUPAC2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C27H28N8O2/c1-19-13-21(15-22(36)14-19)26-23(18-35(33-26)7-4-28)24-16-25(30-6-8-34-9-11-37-12-10-34)32-27(31-24)20-3-2-5-29-17-20/h2-3,5,13-18,36H,6-12H2,1H3,(H,30,31,32)
InChIKeySQHQTOOAHYXFTB-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.35
Rot. Bonds8

About 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile

2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 118726569) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
PubChem CID118726569
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCN3CCOCC3)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C27H28N8O2/c1-19-13-21(15-22(36)14-19)26-23(18-35(33-26)7-4-28)24-16-25(30-6-8-34-9-11-37-12-10-34)32-27(31-24)20-3-2-5-29-17-20/h2-3,5,13-18,36H,6-12H2,1H3,(H,30,31,32)
InChIKeySQHQTOOAHYXFTB-UHFFFAOYSA-N
XLogP3.35
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-Morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
CID 10405525
Pyrazolo pyrimidine, 1
CID 44232672
3-(4-Morpholin-4-yl-1-piperidin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-phenol
CID 44520808
(S)-2-(3-(3-hydroxy-5-methylphenyl)-4-(6-(2-hydroxypropylamino)-2-(pyridin-3-yl)pyrimidin-4-yl)-1H-pyrazol-1-yl)acetonitrile
CID 44517769
3-(1-Methyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenol
CID 46205037
3-(6-(1H-indazol-5-ylamino)-2-morpholinopyrimidin-4-yl)phenol
CID 10475366
3-(2-morpholino-7-(pyridin-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)phenol
CID 24888752
3-(2-morpholino-7-(pyridin-3-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)phenol
CID 24888918
3-[7-(2-Methyl-pyridin-4-yl)-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-phenol
CID 24889090
3-[7-(1-Methyl-1H-pyrazol-3-yl)-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]-phenol
CID 24889091
3-(4-Morpholin-4-yl-7-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenol
CID 42632991
3-(4-morpholino-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenol
CID 42635321

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (CID 118726569) is 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NCCN3CCOCC3)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is SQHQTOOAHYXFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-19-13-21(15-22(36)14-19)26-23(18-35(33-26)7-4-28)24-16-25(30-6-8-34-9-11-37-12-10-34)32-27(31-24)20-3-2-5-29-17-20/h2-3,5,13-18,36H,6-12H2,1H3,(H,30,31,32).
What are the key properties of 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 496.58 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 118726569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).