2-[[5-chloro-2-[[5-ethyl-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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

C34H42ClFN6O8S — CID 159725917

IUPAC2-[[5-chloro-2-[[5-ethyl-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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.CCN1CC(O)(CO)COc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21
InChIInChI=1S/C24H26ClFN6O4.C10H16O4S/c1-3-32-11-24(35,12-33)13-36-19-9-14(7-8-18(19)32)29-23-28-10-16(25)21(31-23)30-20-15(22(34)27-2)5-4-6-17(20)26;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4-10,33,35H,3,11-13H2,1-2H3,(H,27,34)(H2,28,29,30,31);7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyNAPYRPOOBJEDGT-UHFFFAOYSA-N
MW749.26 g/mol
LogP4.33
Rot. Bonds9

About 2-[[5-chloro-2-[[5-ethyl-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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 159725917) has the molecular formula C34H42ClFN6O8S and a molecular weight of 749.26 g/mol. Its IUPAC name is 2-[[5-chloro-2-[[5-ethyl-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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 CID159725917
Molecular FormulaC34H42ClFN6O8S
Molecular Weight749.26 g/mol
Exact Mass748.25
IUPAC Name2-[[5-chloro-2-[[5-ethyl-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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.CCN1CC(O)(CO)COc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21
InChIInChI=1S/C24H26ClFN6O4.C10H16O4S/c1-3-32-11-24(35,12-33)13-36-19-9-14(7-8-18(19)32)29-23-28-10-16(25)21(31-23)30-20-15(22(34)27-2)5-4-6-17(20)26;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4-10,33,35H,3,11-13H2,1-2H3,(H,27,34)(H2,28,29,30,31);7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyNAPYRPOOBJEDGT-UHFFFAOYSA-N
XLogP4.33
TPSA203.31 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.26
LogP ≤ 54.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[[5-ethyl-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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 159725917) is 2-[[5-chloro-2-[[5-ethyl-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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.CCN1CC(O)(CO)COc2cc(Nc3ncc(Cl)c(Nc4c(F)cccc4C(=O)NC)n3)ccc21.
What is the InChIKey of 2-[[5-chloro-2-[[5-ethyl-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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 NAPYRPOOBJEDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6O4.C10H16O4S/c1-3-32-11-24(35,12-33)13-36-19-9-14(7-8-18(19)32)29-23-28-10-16(25)21(31-23)30-20-15(22(34)27-2)5-4-6-17(20)26;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h4-10,33,35H,3,11-13H2,1-2H3,(H,27,34)(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-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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 749.26 g/mol, XLogP of 4.33, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[[5-ethyl-3-hydroxy-3-(hydroxymethyl)-2,4-dihydro-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 159725917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).