2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

C33H39ClF2N6O6S — CID 87455133

IUPAC2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCN1CCCOc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)c(F)cc21
InChIInChI=1S/C23H23ClF2N6O2.C10H16O4S/c1-3-32-8-5-9-34-19-11-17(16(26)10-18(19)32)29-23-28-12-14(24)21(31-23)30-20-13(22(33)27-2)6-4-7-15(20)25;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,27,33)(H2,28,29,30,31);7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeySLOINGKDEVCZMF-UHFFFAOYSA-N
MW721.23 g/mol
LogP6.13
Rot. Bonds8

About 2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid

2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (PubChem CID 87455133) has the molecular formula C33H39ClF2N6O6S and a molecular weight of 721.23 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
PubChem CID87455133
Molecular FormulaC33H39ClF2N6O6S
Molecular Weight721.23 g/mol
Exact Mass720.23
IUPAC Name2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCN1CCCOc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)c(F)cc21
InChIInChI=1S/C23H23ClF2N6O2.C10H16O4S/c1-3-32-8-5-9-34-19-11-17(16(26)10-18(19)32)29-23-28-12-14(24)21(31-23)30-20-13(22(33)27-2)6-4-7-15(20)25;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,27,33)(H2,28,29,30,31);7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeySLOINGKDEVCZMF-UHFFFAOYSA-N
XLogP6.13
TPSA162.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.23
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The IUPAC name of 2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid (CID 87455133) is 2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid.
What is the SMILES notation for 2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The canonical SMILES for 2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCN1CCCOc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)c(F)cc21.
What is the InChIKey of 2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
The InChIKey is SLOINGKDEVCZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6O2.C10H16O4S/c1-3-32-8-5-9-34-19-11-17(16(26)10-18(19)32)29-23-28-12-14(24)21(31-23)30-20-13(22(33)27-2)6-4-7-15(20)25;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,27,33)(H2,28,29,30,31);7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of 2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid?
2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid has a molecular weight of 721.23 g/mol, XLogP of 6.13, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(5-ethyl-7-fluoro-3,4-dihydro-2H-1,5-benzoxazepin-8-yl)amino]pyrimidin-4-yl]amino]-3-fluoro-N-methylbenzamide;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid is sourced from PubChem (CID 87455133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).