2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide

C23H23ClN6O3 — CID 66829613

IUPAC2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide
SMILESCNC(=O)c1c(C)cccc1Nc1nc(Nc2ccc3c(c2)CCOC(=O)N3C)ncc1Cl
InChIInChI=1S/C23H23ClN6O3/c1-13-5-4-6-17(19(13)21(31)25-2)28-20-16(24)12-26-22(29-20)27-15-7-8-18-14(11-15)9-10-33-23(32)30(18)3/h4-8,11-12H,9-10H2,1-3H3,(H,25,31)(H2,26,27,28,29)
InChIKeyOCZBZMMNHWTAPT-UHFFFAOYSA-N
MW466.93 g/mol
LogP4.41
Rot. Bonds5

About 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide

2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide (PubChem CID 66829613) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide
PubChem CID66829613
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide
SMILESCNC(=O)c1c(C)cccc1Nc1nc(Nc2ccc3c(c2)CCOC(=O)N3C)ncc1Cl
InChIInChI=1S/C23H23ClN6O3/c1-13-5-4-6-17(19(13)21(31)25-2)28-20-16(24)12-26-22(29-20)27-15-7-8-18-14(11-15)9-10-33-23(32)30(18)3/h4-8,11-12H,9-10H2,1-3H3,(H,25,31)(H2,26,27,28,29)
InChIKeyOCZBZMMNHWTAPT-UHFFFAOYSA-N
XLogP4.41
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide?
The IUPAC name of 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) is 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide is CNC(=O)c1c(C)cccc1Nc1nc(Nc2ccc3c(c2)CCOC(=O)N3C)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide?
The InChIKey is OCZBZMMNHWTAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-13-5-4-6-17(19(13)21(31)25-2)28-20-16(24)12-26-22(29-20)27-15-7-8-18-14(11-15)9-10-33-23(32)30(18)3/h4-8,11-12H,9-10H2,1-3H3,(H,25,31)(H2,26,27,28,29).
What are the key properties of 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide?
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide has a molecular weight of 466.93 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3,1-benzoxazepin-7-yl)amino]pyrimidin-4-yl]amino]-N,6-dimethylbenzamide is sourced from PubChem (CID 66829613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).