7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one

C23H20ClN7O2 — CID 25156757

IUPAC7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
SMILESCN1C(=O)OCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4-n4cccn4)n3)ccc21
InChIInChI=1S/C23H20ClN7O2/c1-30-19-8-7-16(13-15(19)9-12-33-23(30)32)27-22-25-14-17(24)21(29-22)28-18-5-2-3-6-20(18)31-11-4-10-26-31/h2-8,10-11,13-14H,9,12H2,1H3,(H2,25,27,28,29)
InChIKeyRURVDZKAFVMJQY-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.93
Rot. Bonds5

About 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one

7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one (PubChem CID 25156757) has the molecular formula C23H20ClN7O2 and a molecular weight of 461.91 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
PubChem CID25156757
Molecular FormulaC23H20ClN7O2
Molecular Weight461.91 g/mol
Exact Mass461.14
IUPAC Name7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
SMILESCN1C(=O)OCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4-n4cccn4)n3)ccc21
InChIInChI=1S/C23H20ClN7O2/c1-30-19-8-7-16(13-15(19)9-12-33-23(30)32)27-22-25-14-17(24)21(29-22)28-18-5-2-3-6-20(18)31-11-4-10-26-31/h2-8,10-11,13-14H,9,12H2,1H3,(H2,25,27,28,29)
InChIKeyRURVDZKAFVMJQY-UHFFFAOYSA-N
XLogP4.93
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[[5-chloro-4-[2-(1H-pyrazol-5-yl)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 66830251
7-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 66829817
7-[[5-chloro-4-[2-(2-methoxyethoxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 25156485
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide
CID 66829613
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 66829686
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-5-fluoro-N-methylbenzamide
CID 66829715
7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-5,5-dimethyl-3,4-dihydro-1H-1-benzazepin-2-one
CID 66830290
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]benzamide
CID 25157323
7-[[5-chloro-4-[2-fluoro-6-(oxolan-3-yloxy)anilino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one
CID 67264160
7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 66830053
3-[[5-chloro-4-[2-(1-methylimidazol-2-yl)anilino]pyrimidin-2-yl]amino]-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 66830561
7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 154035625

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one?
The IUPAC name of 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one (CID 25156757) is 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one.
What is the SMILES notation for 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one?
The canonical SMILES for 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one is CN1C(=O)OCCc2cc(Nc3ncc(Cl)c(Nc4ccccc4-n4cccn4)n3)ccc21.
What is the InChIKey of 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one?
The InChIKey is RURVDZKAFVMJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O2/c1-30-19-8-7-16(13-15(19)9-12-33-23(30)32)27-22-25-14-17(24)21(29-22)28-18-5-2-3-6-20(18)31-11-4-10-26-31/h2-8,10-11,13-14H,9,12H2,1H3,(H2,25,27,28,29).
What are the key properties of 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one?
7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one has a molecular weight of 461.91 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3,1-benzoxazepin-2-one is sourced from PubChem (CID 25156757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).