1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol

C21H26N6O — CID 170148266

IUPAC1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol
SMILESCC(O)CN1CCCc2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C21H26N6O/c1-15(28)12-27-9-3-4-16-5-6-17(10-18(16)13-27)20-7-8-22-21(25-20)24-19-11-23-26(2)14-19/h5-8,10-11,14-15,28H,3-4,9,12-13H2,1-2H3,(H,22,24,25)
InChIKeyVBERNVNYMSASMN-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.75
Rot. Bonds5

About 1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol

1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol (PubChem CID 170148266) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol
PubChem CID170148266
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol
SMILESCC(O)CN1CCCc2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C21H26N6O/c1-15(28)12-27-9-3-4-16-5-6-17(10-18(16)13-27)20-7-8-22-21(25-20)24-19-11-23-26(2)14-19/h5-8,10-11,14-15,28H,3-4,9,12-13H2,1-2H3,(H,22,24,25)
InChIKeyVBERNVNYMSASMN-UHFFFAOYSA-N
XLogP2.75
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5R)-2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
CID 140928996
1-tert-butyl-N-[(5R)-2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
CID 135356135
5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356371
5-tert-butyl-N-[(5S)-2-(2-hydroxypropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356059
5-tert-butyl-N-[(5S)-2-[(2R)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356058
2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150793941
4-(2-hydrazinyl-4-pyridinyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 118209525
2-[2-(aminomethyl)-5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethanol
CID 118139758
4-(6-amino-5-fluoro-3-pyridinyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 151424564
2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;2-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
CID 158889772
4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 122650813
1-[3-[(2-methylpropan-2-yl)oxy]azetidin-1-yl]-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
CID 148641587

Frequently Asked Questions

What is the IUPAC name of 1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol?
The IUPAC name of 1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol (CID 170148266) is 1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol?
The canonical SMILES for 1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol is CC(O)CN1CCCc2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.
What is the InChIKey of 1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol?
The InChIKey is VBERNVNYMSASMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-15(28)12-27-9-3-4-16-5-6-17(10-18(16)13-27)20-7-8-22-21(25-20)24-19-11-23-26(2)14-19/h5-8,10-11,14-15,28H,3-4,9,12-13H2,1-2H3,(H,22,24,25).
What are the key properties of 1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol?
1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol has a molecular weight of 378.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-2-ol is sourced from PubChem (CID 170148266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).