4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol

C23H23N5O — CID 168745052

IUPAC4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol
SMILESOCC#CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIInChI=1S/C23H23N5O/c29-16-6-5-13-25-21-17-22(27-23(26-21)20-9-3-4-12-24-20)28-14-10-18-7-1-2-8-19(18)11-15-28/h1-4,7-9,12,17,29H,10-11,13-16H2,(H,25,26,27)
InChIKeyAAXIDJNCCSKNKH-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.55
Rot. Bonds4

About 4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol

4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol (PubChem CID 168745052) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol.

Molecular Properties

Compound Name4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol
PubChem CID168745052
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol
SMILESOCC#CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
InChIInChI=1S/C23H23N5O/c29-16-6-5-13-25-21-17-22(27-23(26-21)20-9-3-4-12-24-20)28-14-10-18-7-1-2-8-19(18)11-15-28/h1-4,7-9,12,17,29H,10-11,13-16H2,(H,25,26,27)
InChIKeyAAXIDJNCCSKNKH-UHFFFAOYSA-N
XLogP2.55
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol 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

N-butyl-2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-amine;carbon dioxide
CID 160847697
3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propyl 3-(2-hydroxyethoxy)propanoate
CID 168745018
3-[[6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963401
[3-[[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]methyl]-1-bicyclo[1.1.1]pentanyl] 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoate
CID 168745021
3-[[6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-pyridinyl]pyrimidin-4-yl]amino]propanoic acid
CID 56963133
3-[[6-(azepan-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56962975
3-[[6-(4-hydroxypiperidin-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963398
2-(2-pyridin-2-yl-6-pyridin-4-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 4682397
4-tert-butyl-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine
CID 155901264
[1-(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid
CID 67136127
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 112881416
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenyl-N-propylpyrimidin-4-amine
CID 112879207

Frequently Asked Questions

What is the IUPAC name of 4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol?
The IUPAC name of 4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol (CID 168745052) is 4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol.
What is the SMILES notation for 4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol?
The canonical SMILES for 4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol is OCC#CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1.
What is the InChIKey of 4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol?
The InChIKey is AAXIDJNCCSKNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c29-16-6-5-13-25-21-17-22(27-23(26-21)20-9-3-4-12-24-20)28-14-10-18-7-1-2-8-19(18)11-15-28/h1-4,7-9,12,17,29H,10-11,13-16H2,(H,25,26,27).
What are the key properties of 4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol?
4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol has a molecular weight of 385.47 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]but-2-yn-1-ol is sourced from PubChem (CID 168745052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).